59768-74-0

• 常用中文名：Boc-L-天冬氨酸4-甲酯
• 常用英文名：Boc-L-aspartic acid 4-methyl ester
• CAS号：59768-74-0
• 分子式：C₅H₉NO₄
• 分子量：147.129
• 相关类别： 生物化工 氨基酸及其衍生物 天冬氨酸类衍生物
• 发布时间：2018-03-07 08:00:00
• 更新时间：2024-01-04 22:04:07
• Boc-Asp(OMe)-OH是天冬氨酸衍生物[1]。

名称

• 中文名: Boc-L-天冬氨酸 4-甲酯
• 英文名: Boc-L-aspartic acid 4-methyl ester
• 中文别名: Boc-L-天冬氨酸-4-甲酯; Boc-L-天冬氨酸4-甲酯; 叔丁氧羰基-L-天冬氨酸4-甲酯; BOC-L-天冬氨酸-5-甲酯; BOC-L-天冬氨酸甲酯; L-天冬氨酸Β甲脂; 4-甲酯; Boc-L-天冬氨酸-4-甲酯
• 英文别名: L-Aspartic Acid-Methyl Ester; H-(L)Asp(OMe)-OH; H-ASP(OME)-OH; L-ASPARTIC ACID-4-METHYLESTER; 4-MethylhydrogenL-aspartate; L-Asparagine acid-4-methyl ester; Aspartic acid 4-methyl ester; (2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid; (S)-NH2C(CO2H)CH2CO2Me; (2S)-2-[(tert-Butoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid (non-preferred name); L-Aspartic acid, 4-methyl ester; Aspartic acid, 4-methyl ester L-; L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-methyl ester; (2S)-4-Methoxy-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutanoic acid; MFCD00078971; (2S)-2-Amino-4-methoxy-4-oxobutanoic acid; 3-(Methoxycarbonyl)alanine; Boc-Asp(OMe)-OH.DCHA; Boc-L-aspartic acid 4-methylester; Boc-Asp(OMe)-OH

物化性质

• 密度: 1.3±0.1 g/cm3
• 沸点: 301.7±37.0 °C at 760 mmHg
• 分子式: C₅H₉NO₄
• 分子量: 147.129
• 闪点: 136.3±26.5 °C
• 精确质量: 147.053162
• PSA: 101.93000
• LogP: -0.29
• 外观性状: 固体
• 蒸汽压: 0.0±1.3 mmHg at 25°C
• 折射率: 1.478
• 储存条件:

  密闭于-20 ºC阴凉干燥环境中

• 稳定性:

  遵照规定使用和储存则不会分解。

• 分子结构:

  1、 疏水参数计算参考值（XlogP）：0.4

  2、 氢键供体数量：2

  3、 氢键受体数量：6

  4、 可旋转化学键数量：7

  5、 拓扑分子极性表面积（TPSA）：102

  6、 重原子数量：17

  7、 表面电荷：0

  8、 复杂度：306

  9、 同位素原子数量：0

  10、 确定原子立构中心数量：1

  11、 不确定原子立构中心数量：0

  12、 确定化学键立构中心数量：0

  13、 不确定化学键立构中心数量：0

  14、 共价键单元数量：1

• 计算化学:

  1.疏水参数计算参考值（XlogP）:0.4

  2.氢键供体数量:2

  3.氢键受体数量:6

  4.可旋转化学键数量:7

  5.互变异构体数量:2

  6.拓扑分子极性表面积102

  7.重原子数量:17

  8.表面电荷:0

  9.复杂度:306

  10.同位素原子数量:0

  11.确定原子立构中心数量:1

  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:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 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

  4. 熔点（ºC）：无可用

  5. 沸点（ºC,常压）：无可用

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率：无可用

  8. 闪点（ºC）：无可用

  9. 比旋光度（º）：无可用

  10. 自燃点或引燃温度（ºC）：无可用

  11. 蒸气压（kPa,25ºC）：无可用

  12. 饱和蒸气压（kPa,60ºC）：无可用

  13. 燃烧热（KJ/mol）：无可用

  14. 临界温度（ºC）：无可用

  15. 临界压力（KPa）：无可用

  16. 油水（辛醇/水）分配系数的对数值：无可用

  17. 爆炸上限（%,V/V）：无可用

  18. 爆炸下限（%,V/V）：无可用

  19. 溶解性：无可用

生物活性

• 描述: Boc-Asp(OMe)-OH是天冬氨酸衍生物[1]。
• 相关类别:
  研究领域 >> 其他
  信号通路 >> 其他 >> 其他
• 体外研究: 氨基酸和氨基酸衍生物已被商业化用作能量补充剂。它们影响合成代谢激素的分泌、运动期间的燃料供应、压力相关任务期间的精神表现,并防止运动引起的肌肉损伤。它们被认为是有益的能生膳食物质[1]。
• 参考文献:

  [1]. Luckose F, et al. Effects of amino acid derivatives on physical, mental, and physiological activities. Crit Rev Food Sci Nutr. 2015;55(13):1793-1144.

MSDS

Section1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE Product identifiers Product name: Boc-Asp(OMe)-OH CAS-No.: 59768-74-0 Relevant identified uses of the substance or mixture and uses advised against Identified uses: Laboratory chemicals, Manufacture of substances Section2. HAZARDS IDENTIFICATION Classification of the substance or mixture Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008. This substance is not classified as dangerous according to Directive 67/548/EEC. Label elements Caution - substance not yet tested completely. Other hazards - none Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substances Synonyms: Boc-L-aspartic acid 4-methyl ester Formula: C10H17NO6 Molecular Weight: 247,25 g/mol Section4. FIRST AID MEASURES Description of first aid measures If inhaled If breathed in, move person into fresh air. If not breathing, give artificial respiration. In case of skin contact Wash off with soap and plenty of water. In case of eye contact Flush eyes with water as a precaution. If swallowed Never give anything by mouth to an unconscious person. Rinse mouth with water. Most important symptoms and effects, both acute and delayed Indication of any immediate medical attention and special treatment needed no data available Section5. 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, nitrogen oxides (NOx) Advice for firefighters Wear self contained breathing apparatus for fire fighting if necessary. Further information no data available Section6. ACCIDENTAL RELEASE MEASURES Personal precautions, protective equipment and emergency procedures Avoid dust formation. Avoid breathing vapors, mist or gas. Environmental precautions Do not let product enter drains. Methods and materials for containment and cleaning up Sweep up and shovel. Keep in suitable, closed containers for disposal. Reference to other sections For disposal see section 13. Section7. HANDLING AND STORAGE Precautions for safe handling Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire protection. Conditions for safe storage, including any incompatibilities Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Specific end uses no data available Section8. EXPOSURE CONTROLS/PERSONAL PROTECTION Control parameters Components with workplace control parameters Exposure controls Appropriate engineering controls General industrial hygiene practice. Personal protective equipment Eye/face protection 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 Choose body protection in relation to its type, to the concentration and amount of dangerous substances, and to the specific work-place., The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Respiratory protection Respiratory protection is not required. Where protection from nuisance levels of dusts are desired, use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU). Section9. PHYSICAL AND CHEMICAL PROPERTIES Information on basic physical and chemical properties a) AppearanceForm: crystalline Colour: white b) Odourno data available c) Odour Thresholdno data available d) pHno data available e) Melting point/freezing71 °C point f) Initial boiling point and no data available boiling range g) Flash pointno data available h) Evaporation rateno data available i) Flammability (solid, gas) no data available j) Upper/lowerno data available flammability or explosive limits k) Vapour pressureno data available l) Vapour densityno data available m) Relative densityno data available n) Water solubilityno data available o) Partition coefficient: n- no data available octanol/water p) Autoignitionno data available temperature 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 Section10. STABILITY AND REACTIVITY Reactivity no data available Chemical stability no data available Possibility of hazardous reactions no data available Conditions to avoid no data available Incompatible materials Strong oxidizing agents Hazardous decomposition products Other decomposition products - no data available Section11. TOXICOLOGICAL INFORMATION Information on toxicological effects Acute toxicity no data available Skin corrosion/irritation no data available Serious eye damage/eye irritation no data available Respiratory or skin sensitization 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 Potential health effects Inhalation May be harmful if inhaled. May cause respiratory tract irritation. IngestionMay be harmful if swallowed. SkinMay be harmful if absorbed through skin. May cause skin irritation. EyesMay cause eye irritation. Additional Information RTECS: Not available Section12. 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 no data available Other adverse effects no data available Section13. DISPOSAL CONSIDERATIONS Waste treatment methods Product Offer surplus and non-recyclable solutions to a licensed disposal company. Contaminated packaging Dispose of as unused product. Section14. TRANSPORT INFORMATION UN number ADR/RID: -IMDG: -IATA: - UN proper shipping name ADR/RID: Not dangerous goods IMDG: Not dangerous goods IATA:Not dangerous goods Transport hazard class(es) ADR/RID: -IMDG: -IATA: - Packaging group ADR/RID: -IMDG: -IATA: - Environmental hazards ADR/RID: noIMDG Marine pollutant: noIATA: no Special precautions for user no data available Section15. 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 no data available Section16. OTHER INFORMATION Further information Copyright 2012 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.

毒性和生态

生态学数据: 该物质对环境可能有危害，对水体应给予特别注意。

安全

• 个人防护装备: Eyeshields;Gloves;type N95 (US);type P1 (EN143) respirator filter
• 危害码 (欧洲): Xi
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• 海关编码: 2924199090

合成路线

24424-99-5 16856-13-6 ~93% 59768-74-0

文献：Kadota, Isao; Saya, Shioko; Yamamoto, Yoshinori Heterocycles, 1997 , vol. 46, # 1 p. 335 - 348

158201-15-1 ~99% 59768-74-0

文献：Boudreault, Pierre-Luc; Voyer, Normand Organic and Biomolecular Chemistry, 2007 , vol. 5, # 9 p. 1459 - 1465

16856-13-6 ~89% 59768-74-0

文献：Ollivier, Anthony; Goubert, Marlene; Tursun, Ahmatjan; Canet, Isabelle; Sinibaldia, Marie-Eve Arkivoc, 2010 , vol. 2010, # 9 p. 108 - 126

2177-62-0 24424-99-5 ~75% 59768-74-0

文献：Remond, Emmanuelle; Bayardon, Jerome; Ondel-Eymin, Marie-Joelle; Juge, Sylvain Journal of Organic Chemistry, 2012 , vol. 77, # 17 p. 7579 - 7587

1054666-03-3 ~% 59768-74-0

文献：Journal of Organic Chemistry, , vol. 69, # 21 p. 7303 - 7308

30925-18-9 ~% 59768-74-0

文献：Bioorganic and Medicinal Chemistry, , vol. 11, # 8 p. 1901 - 1913

130622-08-1 ~% 59768-74-0

文献：Liu, Feng; Yu, Wansheng; Ou, Wenhua; Xu, Xiaojiong; Ruan, Libo; Wang, Xiaoke; Li, Yiming; Peng, Xijiang; Tao, Xiaohu; Mao, Jun; Wan, Jiaomei; Pan, Xianhua Journal of Chemical Research, 2010 , # 9 p. 517 - 519

784191-90-8 ~% 59768-74-0

文献：Journal of Organic Chemistry, , vol. 69, # 21 p. 7303 - 7308

67-56-1 7536-58-5 ~% 59768-74-0

文献：Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), , # 12 p. 3213 - 3223

上下游产品

上游产品  8
24424-99-5 16856-13-6 2177-62-0 1054666-03-3
30925-18-9 130622-08-1 67-56-1 7536-58-5
下游产品  4
90600-20-7 34582-32-6 147959-18-0 89985-87-5

海关

海关编码	2924199090
中文概述	2924199090. 其他无环酰胺（包括无环氨基甲酸酯)(包括其衍生物及盐）. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%
申报要素	品名, 成分含量, 用途, 包装
Summary	2924199090. other acyclic amides (including acyclic carbamates) and their derivatives; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%