100063-22-7

• 常用中文名：3-氨基-5-苯基-2-噻吩羧酸甲酯
• 常用英文名：Methyl 3-amino-5-phenyl-2-thiophenecarboxylate
• CAS号：100063-22-7
• 分子式：C₁₂H₁₁NO₂S
• 分子量：233.286
• 相关类别： 医药中间体 杂环化合物 噻吩类化合物
• 发布时间：2018-12-25 16:25:25
• 更新时间：2024-01-07 10:53:28
• 下载msds

名称

• 中文名: 3-氨基-5-苯基噻吩-2-甲酸甲酯
• 英文名: Methyl 3-amino-5-phenylthiophene-2-carboxylate
• 中文别名: 3-氨基-5-苯基-2-噻吩羧酸甲酯; 3-氨基-5-苯基噻吩-2-羧酸甲酯
• 英文别名: MFCD00068161; Methyl 3-amino-5-phenylthiophene-2-carboxylate; 2-Thiophenecarboxylic acid, 3-amino-5-phenyl-, methyl ester; Methyl 3-amino-5-phenyl-2-thiophenecarboxylate

物化性质

• 密度: 1.3±0.1 g/cm3
• 沸点: 442.5±45.0 °C at 760 mmHg
• 熔点: 147 °C
• 分子式: C₁₂H₁₁NO₂S
• 分子量: 233.286
• 闪点: 221.4±28.7 °C
• 精确质量: 233.051056
• PSA: 80.56000
• LogP: 3.25
• 外观性状: 黄色晶体
• 蒸汽压: 0.0±1.1 mmHg at 25°C
• 折射率: 1.626
• 储存条件:

  密封储存，储存于阴凉、干燥的库房。远离氧化物，碱。

• 稳定性:

  常温常压下稳定，避免与碱，氧化剂接触。

• 分子结构:

  1、摩尔折射率：65.23

  2、摩尔体积（cm³/mol）：184.3

  3、等张比容（90.2K）：494.4

  4、表面张力（dyne/cm）：51.7

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：25.86

  7、单一同位素质量：233.051049 Da

  8、标称质量：233 Da

  9、平均质量：233.2862 Da

• 计算化学:

  1.疏水参数计算参考值（XlogP）:3.3

  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:3

  5.互变异构体数量:3

  6.拓扑分子极性表面积80.6

  7.重原子数量:16

  8.表面电荷:0

  9.复杂度:253

  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：白色粉末

  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）：145-148

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC，1mmHg）：未确定

  7. 折射率(n20/D)：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（mmHg,20ºC）：未确定

  12. 饱和蒸气压（kPa,25ºC）：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: Methyl 3-amino-5-phenylthiophene-2-carboxylate 97% Material Safety Data Sheet Synonym: CAS: 100063-22-7 Section 1 - Chemical Product MSDS Name:Methyl 3-amino-5-phenylthiophene-2-carboxylate 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 100063-22-7 Methyl 3-amino-5-phenylthiophene-2-car 97 unlisted Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Not available. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: May cause 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. 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: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 100063-22-7: 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: off-white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 145 - 148 deg C 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: C12H11NO2S Molecular Weight: 233 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents, acid chlorides. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 100063-22-7 unlisted. LD50/LC50: Not available. Carcinogenicity: Methyl 3-amino-5-phenylthiophene-2-carboxylate - 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: Not available. Risk Phrases: Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 100063-22-7: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 100063-22-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 100063-22-7 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H302
• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S24/25
• 危险品运输编码: NONH for all modes of transport

合成路线

78583-84-3 2365-48-2 ~50% 100063-22-7

文献：LAILA NUTRACEUTICALS Patent: US2010/68178 A1, 2010 ; Location in patent: Page/Page column 14 ;

2365-48-2 68-12-2 98-86-2 ~% 100063-22-7

文献：Journal of Medicinal Chemistry, , vol. 49, # 24 p. 7095 - 7107

536-74-3 ~% 100063-22-7

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 11, # 1 p. 9 - 12

67-56-1 99972-47-1 ~% 100063-22-7

文献：European Journal of Medicinal Chemistry, , vol. 76, p. 343 - 351

935-02-4 2365-48-2 ~% 100063-22-7

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 11, # 1 p. 9 - 12

98-86-2 ~% 100063-22-7

文献：European Journal of Medicinal Chemistry, , vol. 65, p. 223 - 231

上下游产品

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78583-84-3 2365-48-2 68-12-2 98-86-2
536-74-3 67-56-1 99972-47-1 935-02-4
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209853-24-7 156424-47-4 122375-70-6 119120-84-2
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