125867-31-4

• 常用中文名：4-(2,2,2-三甲基乙酰氨基)烟酸
• 常用英文名：4-[(2,2-DIMETHYLPROPANOYL)AMINO]NICOTINIC ACID
• CAS号：125867-31-4
• 分子式：C₁₁H₁₄N₂O₃
• 分子量：222.24000
• 发布时间：2018-06-18 23:14:24
• 更新时间：2024-01-14 03:59:35

名称

• 中文名: 4-新戊酰基氨基烟酸
• 英文名: 4-(2,2-dimethylpropanoylamino)pyridine-3-carboxylic acid
• 中文别名: 4-(2,2,2-三甲基乙酰氨基)烟酸
• 英文别名: 4-pivaloylaminopyridine-3-carboxylic acid; 4-[(2,2-Dimethylpropanoyl)Amino]Nicotinic Acid; MFCD03407344; 4-(tert-butylcarbonylamino)nicotinic acid; 3-(2,2-dimethyl-propionylamino)-pyridine-2-carboxylic acid

物化性质

• 密度: 1.249g/cm3
• 沸点: 449.6ºC at 760 mmHg
• 熔点: 246ºC
• 分子式: C₁₁H₁₄N₂O₃
• 分子量: 222.24000
• 闪点: 225.7ºC
• 精确质量: 222.10000
• PSA: 79.29000
• LogP: 1.83740
• 蒸汽压: 7.18E-09mmHg at 25°C
• 折射率: 1.582
• 储存条件:

  保持贮藏器密封、储存在阴凉、干燥的地方，确保工作间有良好的通风或排气装置

• 稳定性:

  如果遵照规格使用和储存则不会分解，未有已知危险反应

  避免氧化物
• 分子结构:

  1、摩尔折射率：59.41

  2、摩尔体积（cm³/mol）：177.8

  3、等张比容（90.2K）：481.7

  4、表面张力（dyne/cm）：53.8

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：23.55

  7、单一同位素质量：222.100442 Da

  8、标称质量：222 Da

  9、平均质量：222.2405 Da

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.5

  2.氢键供体数量:2

  3.氢键受体数量:4

  4.可旋转化学键数量:3

  5.互变异构体数量:5

  6.拓扑分子极性表面积79.3

  7.重原子数量:16

  8.表面电荷:0

  9.复杂度:283

  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：粉末

  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）：未确定

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,KPa）：未确定

  7. 折射率：未确定

  8. 闪点（ºC）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（Pa,20ºC）：未确定

  12. 饱和蒸气压（KPa,20ºC）：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：未确定

MSDS

Name: 4-[(2 2-Dimethylpropanoyl)amino]nicotinic acid 97% Material Safety Data Sheet Synonym: CAS: 125867-31-4 Section 1 - Chemical Product MSDS Name:4-[(2 2-Dimethylpropanoyl)amino]nicotinic acid 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 125867-31-4 4-[(2,2-Dimethylpropanoyl)amino]nicoti 97% unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: Causes respiratory tract irritation. May be harmful if inhaled. Chronic: Not available. Section 4 - FIRST AID MEASURES Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. Skin: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: Get medical aid. Wash mouth out with water. Inhalation: Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Notes to Physician: Treat symptomatically and supportively. Section 5 - FIRE FIGHTING MEASURES General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Vacuum or sweep up material and place into a suitable disposal container. Section 7 - HANDLING and STORAGE Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Storage: Store in a cool, dry place. Store in a tightly closed container. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 125867-31-4: Personal Protective Equipment Eyes: Not available. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Solid Color: cream Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 246 - 250 deg C(decom) Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C11H14N2O3 Molecular Weight: 222.24 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 125867-31-4 unlisted. LD50/LC50: Not available. Carcinogenicity: 4-[(2,2-Dimethylpropanoyl)amino]nicotinic acid - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA No information available. IMO No information available. RID/ADR No information available. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XI Risk Phrases: R 36/37/38 Irritating to eyes, respiratory system and skin. Safety Phrases: S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 125867-31-4: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 125867-31-4 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 125867-31-4 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 通常对水是稍微有危害的，若无政府许可，勿将材料排入周围环境。

安全

• 危害码 (欧洲): Xi:Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S37/39
• 海关编码: 2933399090

合成路线

124-38-9 70298-89-4 ~95% 125867-31-4

文献：Estel; Linard; Marsais; Godard; Queguiner Journal of Heterocyclic Chemistry, 1989 , vol. 26, # 1 p. 105 - 112

上下游产品

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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%