149082-03-1

• 常用中文名：3,5-二甲基-4-硝基吡啶-2-甲醇
• 常用英文名：(3,5-Dimethyl-4-nitro-2-pyridinyl)methanol
• CAS号：149082-03-1
• 分子式：C₈H₁₀N₂O₃
• 分子量：182.177
• 相关类别： 医药中间体 杂环化合物 吡啶类化合物 硝基吡啶
• 发布时间：2018-12-25 21:06:27
• 更新时间：2024-01-02 11:42:47
• 【用途一】
  用作药物中间体

名称

• 中文名: 3,5-二甲基-4-硝基吡啶-2-甲醇
• 英文名: 3,5-Dimethyl-2-hydroxymethyl-4-nitropyridine
• 中文别名: 3,5-二甲基-4-硝基-2-吡啶甲醇; 2-羟甲基-3,5-二甲基-4-硝基吡啶
• 英文别名: (3,5-Dimethyl-4-nitro-2-pyridinyl)methanol; 3,5-Dimethyl-2-hydroxymethyl-4-nitropyridine; 2-(Hydroxymethyl)-3,5-dimethyl-4-nitropyridine; (3,5-Dimethyl-4-nitro-2-pyridyl)-1-methanol; 3,5-Dimethyl-4-nitro-2-pyridinemethanol; (3,5-Dimethyl-4-nitropyridin-2-yl)methanol; MFCD03426035; 2-Pyridinemethanol, 3,5-dimethyl-4-nitro-; 3,5-Dimethyl-4-nitropyridine-2-methanol

物化性质

• 密度: 1.3±0.1 g/cm3
• 沸点: 349.7±37.0 °C at 760 mmHg
• 熔点: 66-70 °C(lit.)
• 分子式: C₈H₁₀N₂O₃
• 分子量: 182.177
• 闪点: 165.3±26.5 °C
• 精确质量: 182.069138
• PSA: 78.94000
• LogP: 0.06
• 蒸汽压: 0.0±0.8 mmHg at 25°C
• 折射率: 1.582
• 储存条件:

  保存方法：密闭，阴凉，通风干燥处

• 稳定性:

  避氧化物

• 分子结构:

  1、摩尔折射率：46.99

  2、摩尔体积（cm³/mol）：140.8

  3、等张比容（90.2K）：385.7

  4、表面张力（dyne/cm）：56.2

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：18.62

  7、单一同位素质量：182.069142 Da

  8、标称质量：182 Da

  9、平均质量：182.1766 Da

• 计算化学:

  1.疏水参数计算参考值（XlogP）:0.6

  2.氢键供体数量:1

  3.氢键受体数量:4

  4.可旋转化学键数量:1

  5.互变异构体数量:无

  6.拓扑分子极性表面积78.9

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:192

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  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：黄色固体

  2. 密度（g/mL, 20 ℃ ）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：65-68

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC 10mmHg）：未确定

  7. 折射率：未确定

  8. 闪点（ºF）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：不使用的

  11. 蒸气压（kPa,25ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：不能溶于水

MSDS

3,5-Dimethyl-4-nitro-2-pyridinemethanol Revision number: 5 SAFETY DATA SHEET Section1. IDENTIFICATION Product name:3,5-Dimethyl-4-nitro-2-pyridinemethanol Revision number:5 Section2. HAZARDS IDENTIFICATION GHS classification PHYSICAL HAZARDSNot classified HEALTH HAZARDS Skin corrosion/irritationCategory 2 Category 2A Serious eye damage/eye irritation ENVIRONMENTAL HAZARDSNot classified GHS label elements, including precautionary statements Pictograms or hazard symbols Signal wordWarning Hazard statementsCauses skin irritation Causes serious eye irritation Precautionary statements: Wash hands thoroughly after handling. [Prevention] Wear protective gloves/eye protection/face protection. IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, [Response] if present and easy to do. Continue rinsing. If eye irritation persists: Get medical advice/attention. IF ON SKIN: Gently wash with plenty of soap and water. If skin irritation occurs: Get medical advice/attention. Take off contaminated clothing and wash before reuse. Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substance/mixture:Substance Components:3,5-Dimethyl-4-nitro-2-pyridinemethanol Percent:>98.0%(GC)(T) CAS Number:149082-03-1 Synonyms:2-(Hydroxymethyl)-3,5-dimethyl-4-nitropyridine C8H10N2O3 Chemical Formula: Section4. FIRST AID MEASURES Inhalation:Remove victim to fresh air and keep at rest in a position comfortable for breathing. Get medical advice/attention if you feel unwell. 3,5-Dimethyl-4-nitro-2-pyridinemethanol Section4. FIRST AID MEASURES Skin contact:Remove/Take off immediately all contaminated clothing. Gently wash with plenty of soap and water. If skin irritation or rash occurs: Get medical advice/attention. Eye contact:Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. If eye irritation persists: Get medical advice/attention. Ingestion:Get medical advice/attention if you feel unwell. Rinse mouth. A rescuer should wear personal protective equipment, such as rubber gloves and air- Protection of first-aiders: tight goggles. Section5. FIRE-FIGHTING MEASURES Suitable extinguishingDry chemical, foam, water spray, carbon dioxide. media: Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to from the chemical:generate poisonous fume. Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing method according to the surrounding situation is used. Uninvolved persons should evacuate to a safe place. In case of fire in the surroundings: Remove movable containers if safe to do so. Special protectiveWhen extinguishing fire, be sure to wear personal protective equipment. equipment for firefighters: Section6. ACCIDENTAL RELEASE MEASURES Personal precautions,Use personal protective equipment. Keep people away from and upwind of spill/leak. protective equipment and Entry to non-involved personnel should be controlled around the leakage area by emergency procedures: roping off, etc. Environmental precautions: Prevent product from entering drains. Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it. containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with up: appropriate laws and regulations. Section7. HANDLING AND STORAGE Precautions for safe handling Technical measures:Handling is performed in a well ventilated place. Wear suitable protective equipment. Prevent dispersion of dust. Wash hands and face thoroughly after handling. Use a local exhaust if dust or aerosol will be generated. Advice on safe handling: Avoid contact with skin, eyes and clothing. Conditions for safe storage, including any incompatibilities Storage conditions:Keep container tightly closed. Store in a cool and dark place. Store away from incompatible materials such as oxidizing agents. Packaging material:Comply with laws. Section8. EXPOSURE CONTROLS / PERSONAL PROTECTION Engineering controls:Install a closed system or local exhaust as possible so that workers should not be exposed directly. Also install safety shower and eye bath. Personal protective equipment Respiratory protection: Dust respirator. Follow local and national regulations. Hand protection:Protective gloves. Safety glasses. A face-shield, if the situation requires. Eye protection: Skin and body protection: Protective clothing. Protective boots, if the situation requires. Section9. PHYSICAL AND CHEMICAL PROPERTIES Physical state (20°C):Solid Crystal- Powder Form: Colour:White - Greyish yellow red No data available Odour: 3,5-Dimethyl-4-nitro-2-pyridinemethanol Section9. PHYSICAL AND CHEMICAL PROPERTIES pH: No data available Melting point/freezing point:68°C Boiling point/range:No data available Flash point:No data available Flammability or explosive limits: Lower:No data available Upper:No data available Relative density:No data available Solubility(ies): [Water]No data available [Other solvents] Soluble:Methanol Section10. STABILITY AND REACTIVITY Chemical stability:Stable under proper conditions. Possibility of hazardous No special reactivity has been reported. reactions: Incompatible materials: Oxidizing agents Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx) products: Section11. TOXICOLOGICAL INFORMATION Acute Toxicity:No data available Skin corrosion/irritation: No data available Serious eyeNo data available damage/irritation: Germ cell mutagenicity: No data available Carcinogenicity: IARC =No data available NTP =No data available Reproductive toxicity:No data available Section12. ECOLOGICAL INFORMATION Ecotoxicity: Fish:No data available Crustacea:No data available No data available Algae: Persistence / degradability: No data available No data available Bioaccumulative potential(BCF): Mobility in soil Log Pow:No data available Soil adsorption (Koc):No data available Henry's LawNo data available constant(PaM3/mol): Section13. DISPOSAL CONSIDERATIONS Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when disposing of the substance. Section14. TRANSPORT INFORMATION Hazards Class:Does not correspond to the classification standard of the United Nations UN-No:Not listed 3,5-Dimethyl-4-nitro-2-pyridinemethanol Section15. REGULATORY INFORMATION Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002 and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were prescribed. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 1、其它有害作用：通常对水是稍微危害的，若无政府许可，勿将材料排入周围环境

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H315-H319-H335
• 警示性声明: P261-P305 + P351 + P338
• 个人防护装备: dust mask type N95 (US);Eyeshields;Gloves
• 危害码 (欧洲): Xi:Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36
• 危险品运输编码: 2811
• WGK德国: 3
• 包装等级: III
• 危险类别: 6.1
• 海关编码: 2933399090

合成路线

86604-79-7 ~79% 149082-03-1

文献：Synthetic Communications, , vol. 38, # 4 p. 576 - 582

142885-95-8 ~% 149082-03-1

文献：Journal of Medicinal Chemistry, , vol. 50, # 12 p. 2767 - 2778

695-98-7 ~% 149082-03-1

文献：Journal of Medicinal Chemistry, , vol. 50, # 12 p. 2767 - 2778

74409-42-0 ~% 149082-03-1

文献：Journal of Medicinal Chemistry, , vol. 50, # 12 p. 2767 - 2778

上下游产品

上游产品  3
86604-79-7 695-98-7 74409-42-0
下游产品  0

海关

海关编码	2933399090
中文概述	2933399090. 其他结构含非稠合吡啶环的化合物. 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:20.0%
申报要素	品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
Summary	2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%