59-53-0

• 常用中文名：2-(乙酰氨基)-3-巯基-3-甲基丁酸
• 常用英文名：N-ACETYL-DL-PENICILLAMINE
• CAS号：59-53-0
• 分子式：C₇H₁₃NO₃S
• 分子量：191.24800
• 相关类别： 天然产物 萜类
• 发布时间：2018-07-20 17:35:57
• 更新时间：2024-01-10 18:16:35
• 2-乙酰氨基-3-甲基-3-磺酰基丁酸是一种生物化学试剂,可作为生物材料或有机化合物进行生命科学相关研究。

名称

• 中文名: N-乙酰基-D-青霉胺
• 英文名: n-acetyl-dl-penicillamine
• 中文别名: N-乙酰基-3-巯基-D-缬氨酸; N-乙酰青霉胺; N-乙酰基-DL-青霉胺; 乙酰青霉胺
• 英文别名: usafhj-2; EINECS 200-434-2; ACETYL-DL-PENICILLAMINE,N; ACETYL-DL-PENICILLAMINE,N-(RG)(CALL); (+/-)-N-acetylpenicillamine; N-Acetyl-DL-penicilamine; (+/-)-2-acetylamino-2-carboxy-1,1-dimethylethanethiol; MFCD00004855; N-acetyl-DL-penicillinamine; N-acetyl-D,L-penicillamine; N-acetyl-3-mercapto-,DL-Valine; N-ACETYL-3-MERCAPTOVALINE

物化性质

• 密度: 1.201g/cm3
• 沸点: 392.7ºC at 760mmHg
• 熔点: 186-189ºC (dec.)(lit.)
• 分子式: C₇H₁₃NO₃S
• 分子量: 191.24800
• 闪点: 191.3ºC
• 精确质量: 191.06200
• PSA: 105.20000
• LogP: 0.67500
• 储存条件:

  充氩气密封于4℃干燥保存

• 分子结构:

  1、 摩尔折射率：47.48

  2、 摩尔体积（cm³/mol）：159.1

  3、 等张比容（90.2K）：409.8

  4、 表面张力（dyne/cm）：43.9

  5、 极化率（10^-24cm³）：18.82

• 计算化学:

  1、 计疏水参数计算参考值（XlogP）：0.7

  2、 氢键供体数量：1

  3、 氢键受体数量：3

  4、 可旋转化学键数量：2

  5、 互变异构体数量：2

  6、 拓扑分子极性表面积（TPSA）：69.2

  7、 重原子数量：12

  8、 表面电荷：-1

  9、 复杂度：197

  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：结晶，易潮解。

  2. 密度（g/mL,25/4℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：185-190

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC, 5.2kPa）：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（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：溶于水。

生物活性

• 描述: 2-乙酰氨基-3-甲基-3-磺酰基丁酸是一种生物化学试剂,可作为生物材料或有机化合物进行生命科学相关研究。
• 相关类别:
  研究领域 >> 其他

MSDS

Name: N-Acetyl-DL-Penicillamine 98% Material Safety Data Sheet Synonym: N-Acetyl-3-Mercaptovaline CAS: 59-53-0 Section 1 - Chemical Product MSDS Name:N-Acetyl-DL-Penicillamine 98% Material Safety Data Sheet Synonym:N-Acetyl-3-Mercaptovaline Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 59-53-0 N-Acetyl-DL-Penicillamine 98 200-434-2 Hazard Symbols: XN Risk Phrases: 22 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful if swallowed.Moisture sensitive.Light sensitive. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. Ingestion: May cause irritation of the digestive tract. Mercaptans may cause nausea and headache. Exposure to high concentrations of mercaptans can produce unconsciousness with cyanosis (bluish discoloration of skin due to deficient oxygenation of the blood), cold extremities and rapid pulse. May be harmful if swallowed. Inhalation: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Exposure to high concentrations of mercaptans can produce unconsciousness with cyanosis (bluish discoloration of skin due to deficient oxygenation of the blood), cold extremities and rapid pulse. Mercaptans may cause nausea and headache. Chronic: No information found. 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. Wash clothing before reuse. Ingestion: Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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: 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Extinguishing Media: Use agent most appropriate to extinguish fire. Do NOT get water inside containers. Use water spray, dry chemical, carbon dioxide, or appropriate 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation. Do not get water inside containers. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Store protected from light. Do not allow contact with water. Keep from contact with moist air and steam. Storage: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture. Store protected from light. 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# 59-53-0: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Crystalline powder Color: white crystalline powder Odor: none reported pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 188.00 - 189.00 deg C Autoignition Temperature: Not applicable. Flash Point: Not applicable. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: (CH3)2C(SH)CH(NHCOCH3)CO2H Molecular Weight: 191.24 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, light, dust generation, moisture, excess heat, strong oxidants. Incompatibilities with Other Materials: Moisture, heat, strong oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, oxides of nitrogen, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 59-53-0: YV9380000 LD50/LC50: CAS# 59-53-0: Oral, rat: LD50 = >956 mg/kg. Carcinogenicity: N-Acetyl-DL-Penicillamine - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. 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 Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XN Risk Phrases: R 22 Harmful if swallowed. Safety Phrases: S 24/25 Avoid contact with skin and eyes. S 28A After contact with skin, wash immediately with plenty of water. S 37 Wear suitable gloves. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 59-53-0: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 59-53-0 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 59-53-0 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

毒理学数据: 1、急性毒性：大鼠经口 LD50：>956mg/kg；小鼠腹腔 LD50：400mg/kg CHEMICAL IDENTIFICATION RTECS NUMBER : YV9380000 CHEMICAL NAME : Valine, N-acetyl-3-mercapto-, DL- CAS REGISTRY NUMBER : 59-53-0 LAST UPDATED : 199612 DATA ITEMS CITED : 2 MOLECULAR FORMULA : C7-H13-N-O3-S MOLECULAR WEIGHT : 191.27 WISWESSER LINE NOTATION : SHX1&1&YVQMV1 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : >956 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : CRTXB2 CRC Critical Reviews in Toxicology. (CRC Press, Inc., 2000 Corporate Blvd., NW, Boca Raton, FL 33431) V.1- 1971- Volume(issue)/page/year: 20,83,1989 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 400 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD691-490

安全

• 安全声明 (欧洲): S22-S24/25

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