118399-22-7

• 常用中文名：节球毒素
• 常用英文名：Nodularin
• CAS号：118399-22-7
• 分子式：C₄₁H₆₀N₈O₁₀
• 分子量：824.963
• 相关类别： 分析化学 标准品 食品和化妆品标准品
• 发布时间：2018-09-27 12:08:42
• 更新时间：2024-01-03 15:40:17
• 下载msds

名称

• 中文名: 节球毒素
• 英文名: (2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
• 英文别名: (2Z,5R,6S,9S,12S,13S,16R)-9-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid; Nodularin; (2Z,5R,6S,9S,12S,13S,16R)-9-(3-Carbamimidamidopropyl)-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid; 1,4,8,11,15-Pentaazacyclononadecane-5,16-dicarboxylic acid, 9-[3-[(aminoiminomethyl)amino]propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-, (2Z,5R,6S,9S,12S,13S,16R)-; Nodularin solution; 1,4,8,11,15-Pentaazacyclononadecane,cyclic peptide; MFCD00165004; 1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid, 9-[3-[(diaminomethylene)amino]propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-, (2Z,5R,6S,9S,12S,13S,16R)-

物化性质

• 密度: 1.3±0.1 g/cm3
• 分子式: C₄₁H₆₀N₈O₁₀
• 分子量: 824.963
• 闪点: 11℃
• 精确质量: 824.443237
• PSA: 282.44000
• LogP: -0.56
• 折射率: 1.598
• 储存条件: −20°C
• 水溶解性: methanol: 2 mg/mL Further dilute to 10% (v/v) methanol. Store solutions at −20°C for up to six months.
• 更多:

  1. 性状：无可用

  2. 密度（g/mL,25/4℃）：无可用

  3. 相对蒸汽密度（g/mL,空气=1）：无可用

  计算化学数据 纠错 | 编辑

  1.疏水参数计算参考值（XlogP）:1.7

  2.氢键供体数量:8

  3.氢键受体数量:11

  4.可旋转化学键数量:13

  5.互变异构体数量:216

  6.拓扑分子极性表面积285

  7.重原子数量:59

  8.表面电荷:0

  9.复杂度:1620

  10.同位素原子数量:0

  11.确定原子立构中心数量:8

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:3

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

MSDS

SECTION 1: Identification of the substance/mixture and of the company/undertaking Product identifiers Product name: Nodularin solution REACH No.: A registration number is not available for this substance as the substance or its uses are exempted from registration, the annual tonnage does not require a registration or the registration is envisaged for a later registration deadline. Relevant identified uses of the substance or mixture and uses advised against Identified uses: Laboratory chemicals, Manufacture of substances SECTION 2: Hazards identification Classification of the substance or mixture Classification according to Regulation (EC) No 1272/2008 Flammable liquids (Category 2), H225 Acute toxicity, Oral (Category 3), H301 Acute toxicity, Inhalation (Category 3), H331 Acute toxicity, Dermal (Category 3), H311 Specific target organ toxicity - single exposure (Category 1), H370 For the full text of the H-Statements mentioned in this Section, see Section 16. Classification according to EU Directives 67/548/EEC or 1999/45/EC F Highly flammableR11 T ToxicR23/24/25, R39/23/24/25 For the full text of the R-phrases mentioned in this Section, see Section 16. Label elements Labelling according Regulation (EC) No 1272/2008 Pictogram Signal wordDanger Hazard statement(s) H225Highly flammable liquid and vapour. H301 + H311 + H331Toxic if swallowed, in contact with skin or if inhaled H370Causes damage to organs. Precautionary statement(s) P210Keep away from heat/sparks/open flames/hot surfaces. - No smoking. P260Do not breathe dust/ fume/ gas/ mist/ vapours/ spray. P280Wear protective gloves/ protective clothing. P301 + P310IF SWALLOWED: Immediately call a POISON CENTER or doctor/ physician. P311Call a POISON CENTER or doctor/ physician. Supplemental Hazardnone Statements According to European Directive 67/548/EEC as amended. Hazard symbol(s)F Highly flammable T Toxic R-phrase(s) R11Highly flammable. R23/24/25Toxic by inhalation, in contact with skin and if swallowed. R39/23/24/25Toxic: danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed. S-phrase(s) S7Keep container tightly closed. S16Keep away from sources of ignition - No smoking. S36/37Wear suitable protective clothing and gloves. S45In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Other hazards - none SECTION 3: Composition/information on ingredients Mixtures Synonyms: Cyclo[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10- phenyl-4,6-decadienoyl-D-γ-glutamyl-(2Z)-2-(methylamino)-2-butenoyl-( Formula: C41H60N8O10 Molecular Weight: 824,96 g/mol Hazardous ingredients according to Regulation (EC) No 1272/2008 ComponentClassificationConcentration Methanol CAS-No.67-56-1Flam. Liq. 2; Acute Tox. 3;- EC-No.200-659-6STOT SE 1; H225, H301 + Index-No.603-001-00-XH311 + H331, H370 Registration number01-2119433307-44-XXXX For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16 SECTION 4: First aid measures Description of first aid measures General advice Consult a physician. Show this safety data sheet to the doctor in attendance. If inhaled If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician. In case of skin contact Wash off with soap and plenty of water. Take victim immediately to hospital. Consult a physician. In case of eye contact Flush eyes with water as a precaution. If swallowed Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician. Most important symptoms and effects, both acute and delayed The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in section 11 Indication of any immediate medical attention and special treatment needed no data available SECTION 5: Firefighting measures Extinguishing media Suitable extinguishing media Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. Special hazards arising from the substance or mixture Carbon oxides Advice for firefighters Wear self contained breathing apparatus for fire fighting if necessary. Further information Use water spray to cool unopened containers. SECTION 6: Accidental release measures Personal precautions, protective equipment and emergency procedures Wear respiratory protection. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapours accumulating to form explosive concentrations. Vapours can accumulate in low areas. For personal protection see section 8. Environmental precautions Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Methods and materials for containment and cleaning up Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and place in container for disposal according to local regulations (see section 13). Reference to other sections For disposal see section 13. SECTION 7: Handling and storage Precautions for safe handling Avoid contact with skin and eyes. Avoid inhalation of vapour or mist. Keep away from sources of ignition - No smoking.Take measures to prevent the build up of electrostatic charge. For precautions see section 2.2. Conditions for safe storage, including any incompatibilities Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. Recommended storage temperature: -20 °C Specific end use(s) A part from the uses mentioned in section 1.2 no other specific uses are stipulated SECTION 8: Exposure controls/personal protection Control parameters Components with workplace control parameters Exposure controls Appropriate engineering controls Avoid contact with skin, eyes and clothing. Wash hands before breaks and immediately after handling the product. Personal protective equipment Eye/face protection Face shield and safety glasses Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU). Skin protection Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it. Body Protection Complete suit protecting against chemicals, Flame retardant antistatic protective clothing, The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Respiratory protection Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator with multi-purpose combination (US) or type AXBEK (EN 14387) respirator cartridges as a backup to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU). Control of environmental exposure Prevent further leakage or spillage if safe to do so. Do not let product enter drains. SECTION 9: Physical and chemical properties Information on basic physical and chemical properties a) AppearanceForm: liquid Colour: colourless b) Odourno data available c) Odour Thresholdno data available d) pHno data available e) Melting point/freezingMelting point/range: -98,0 °C point f) Initial boiling point and 64,0 - 65,0 °C at 1.013 hPa boiling range g) Flash point11 °C h) Evapouration rateno data available i) Flammability (solid, gas) no data available j) Upper/lowerUpper explosion limit: 36 %(V) flammability orLower explosion limit: 6 %(V) explosive limits k) Vapour pressure130,3 hPa at 20,0 °C 546,6 hPa at 50,0 °C l) Vapour densityno data available m) Relative density0,79 g/cm3 n) Water solubilitycompletely miscible o) Partition coefficient: n- log Pow: -0,77 octanol/water p) Auto-ignition455,0 °C temperature385,0 °C q) Decompositionno data available temperature r) Viscosityno data available s) Explosive propertiesno data available t) Oxidizing propertiesno data available Other safety information no data available SECTION 10: Stability and reactivity Reactivity no data available Chemical stability Stable under recommended storage conditions. Possibility of hazardous reactions no data available Conditions to avoid Heat, flames and sparks. Extremes of temperature and direct sunlight. Incompatible materials Acid chlorides, Acid anhydrides, Oxidizing agents, Alkali metals, Reducing agents, Acids Hazardous decomposition products Other decomposition products - no data available In the event of fire: see section 5 SECTION 11: Toxicological information Information on toxicological effects Acute toxicity Skin corrosion/irritation no data available Serious eye damage/eye irritation no data available Respiratory or skin sensitisation no data available Germ cell mutagenicity no data available Carcinogenicity IARC:No component of this product present at levels greater than or equal to 0.1% is identified as probable, possible or confirmed human carcinogen by IARC. Reproductive toxicity no data available Specific target organ toxicity - single exposure no data available Specific target organ toxicity - repeated exposure no data available Aspiration hazard no data available Additional Information RTECS: Not available SECTION 12: Ecological information Toxicity no data available Persistence and degradability no data available Bioaccumulative potential no data available Mobility in soil no data available Results of PBT and vPvB assessment PBT/vPvB assessment not available as chemical safety assessment not required/not conducted Other adverse effects no data available SECTION 13: Disposal considerations Waste treatment methods Product Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting as this material is highly flammable. Offer surplus and non-recyclable solutions to a licensed disposal company. Contaminated packaging Dispose of as unused product. SECTION 14: Transport information UN number ADR/RID: 1230IMDG: 1230IATA: 1230 UN proper shipping name ADR/RID: METHANOL, SOLUTION IMDG: METHANOL, SOLUTION IATA:Methanol, SOLUTION Transport hazard class(es) ADR/RID: 3 (6.1)IMDG: 3 (6.1)IATA: 3 (6.1) Packaging group ADR/RID: IIIMDG: IIIATA: II Environmental hazards ADR/RID: noIMDG Marine pollutant: noIATA: no Special precautions for user no data available SECTION 15: Regulatory information This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006. Safety, health and environmental regulations/legislation specific for the substance or mixture no data available Chemical Safety Assessment For this product a chemical safety assessment was not carried out SECTION 16: Other information Full text of H-Statements referred to under sections 2 and 3. Acute Tox.Acute toxicity Flam. Liq.Flammable liquids H225Highly flammable liquid and vapour. H301Toxic if swallowed. H301 + H311 +Toxic if swallowed, in contact with skin or if inhaled H331 H311Toxic in contact with skin. H331Toxic if inhaled. H370Causes damage to organs. STOT SESpecific target organ toxicity - single exposure Full text of R-phrases referred to under sections 2 and 3 R11Highly flammable. R23/24/25Toxic by inhalation, in contact with skin and if swallowed. R39/23/24/25Toxic: danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed. Further information Copyright 2013 Co. LLC. License granted to make unlimited paper copies for internal use only. The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. Corporation and its Affiliates shall not be held liable for any damage resulting from handling or from contact with the above product. See and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

安全

• 符号: GHS02, GHS06, GHS08
• 信号词: Danger
• 危害声明: H225-H301 + H311 + H331-H370
• 警示性声明: P210-P260-P280-P301 + P310-P311
• 个人防护装备: Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US)
• 危害码 (欧洲): T: Toxic;
• 风险声明 (欧洲): 23/24/25-38
• 安全声明 (欧洲): 36/37-45
• 危险品运输编码: UN 2811 6.1/PG 2
• WGK德国: 3
• RTECS号: GU2294250

合成路线

1187315-06-5 ~% 118399-22-7

文献：Journal of Medicinal Chemistry, , vol. 52, # 18 p. 5759 - 5762

1187315-08-7 ~% 118399-22-7

文献：Journal of Medicinal Chemistry, , vol. 52, # 18 p. 5759 - 5762

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