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| 中文名 | 1-(N-叔丁氧羰基氨基)环己烷甲酸 |
|---|---|
| 英文名 | 1-(Boc-amino)cyclohexanecarboxylic Acid |
| 中文别名 |
1-(Boc-氨基)环己羧酸
丁氧羰基-1-氨基-1-环乙烷羧酸 1-叔丁氧羰酰胺环己羧酸 1-(Boc-氨基)环己甲酸 1-(Boc-氨基)环己甲酸 1-(BOC-氨基)环己甲酸 1-叔丁氧基羰基氨基环己烷羧酸 1-叔丁氧羰酰胺环己羧酸/1-(BOC-氨基)环己甲酸 |
| 英文别名 |
1-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)cyclohexanecarboxylic acid
1-(Boc-amino)cyclohexanecarboxylic acid MFCD00273427 Cyclohexanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]- N-Boc-1-amino-1-cyclohexanecarboxylic acid 1-[(tert-butoxycarbonyl)amino]cyclohexanecarboxylic acid Boc-1-aminocyclohexane-1-carboxylic acid 1-Tert-Butoxycarbonylamino-Cyclohexanecarboxylic Acid |
| 密度 | 1.1±0.1 g/cm3 |
|---|---|
| 沸点 | 391.2±21.0 °C at 760 mmHg |
| 熔点 | 176-178 °C (dec.) |
| 分子式 | C12H21NO4 |
| 分子量 | 243.299 |
| 闪点 | 190.4±22.1 °C |
| 精确质量 | 243.147064 |
| PSA | 75.63000 |
| LogP | 2.29 |
| 蒸汽压 | 0.0±1.9 mmHg at 25°C |
| 折射率 | 1.497 |
| 储存条件 | 密封，在0ºC下保存 |
| 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 |
| 分子结构 | 1、摩尔折射率：62.73 2、摩尔体积（cm3/mol）：214.5 3、等张比容（90.2K）：549.6 4、表面张力（dyne/cm）：43 5、介电常数：无可用的 6、极化率（10-24cm3）：24.87 7、单一同位素质量：243.147058 Da 8、标称质量：243 Da 9、平均质量：243.2994 Da |
| 计算化学 | 1.疏水参数计算参考值（XlogP）:2.1 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:4 5.互变异构体数量:2 6.拓扑分子极性表面积75.6 7.重原子数量:17 8.表面电荷:0 9.复杂度:300 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）：176-178 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 |
Synonym:N-tert-Butylcarbonylaminocyclohexanecarboxylic acid Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
Risk Phrases: 20/21/22 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. Harmful if absorbed through the skin. Ingestion: Harmful if swallowed. May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. Inhalation: Harmful if inhaled. May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Chronic: No information found. Section 4 - FIRST AID MEASURES Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid. Skin: In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse. Ingestion: If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid. Inhalation: If inhaled, remove to fresh air. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Extinguishing Media: 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: Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Storage: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. 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# 115951-16-1: 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: Solid Color: white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 176.50-177.50 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: C12H21NO4 Molecular Weight: 243.3 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable at room temperature in closed containers under normal storage and handling conditions. Conditions to Avoid: Dust generation. Incompatibilities with Other Materials: Strong oxidizing agents, acids, amines, bases. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Will not occur. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 115951-16-1 unlisted. LD50/LC50: Not available. Carcinogenicity: 1-(tert-Butylcarbonyl)aminocyclohexanecarboxylic 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 Shipping Name: Not regulated. Hazard Class: UN Number: Packing Group: IMO Shipping Name: Not regulated. Hazard Class: UN Number: Packing Group: RID/ADR Shipping Name: Not regulated. Hazard Class: UN Number: Packing group: Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XN Risk Phrases: R 20/21/22 Harmful by inhalation, in contact with skin and if swallowed. Safety Phrases: S 22 Do not breathe dust. S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 Wear suitable protective clothing, gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 115951-16-1: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 115951-16-1 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 115951-16-1 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A |
| 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 | 2924299090 |
|
~69%
115951-16-1 |
| 文献：PROZYMEX A/S; PEDERSEN, John; LAURITZEN, Conni Patent: WO2012/119941 A1, 2012 ; Location in patent: Page/Page column 114 ; WO 2012/119941 A1 |
|
~20%
115951-16-1 |
| 文献：Bonjouklian, Rosanne; Cohen, Jeffrey Daniel; Gruber, Joseph Michael; Johnson, Douglas Webb; Jungheim, Louis Nickolaus; Kroin, Julian Stanley; Lander, Peter Ambrose; Lin, Ho-Shen; Lohman, Mark Christopher; Muehl, Brian Stephen; Norman, Bryan Hurst; Patel, Vinod Francis; Richett, Michael Enrico; Thrasher, Kenneth Jeff; Vepachedu, Sreenivasarao; White, Wesley Todd; Xie, Yongping; York, Jeremy Schulenburg; Parkhurst, Brandon Lee Patent: US2003/100576 A1, 2003 ; US 20030100576 A1 |
|
~84%
115951-16-1 |
| 文献：Costanzo, Michael J.; Almond Jr., Harold R.; Hecker, Leonard R.; Schott, Mary R.; Yabut, Stephen C.; Zhang, Han-Cheng; Andrade-Gordon, Patricia; Corcoran, Thomas W.; Giardino, Edward C.; Kauffman, Jack A.; Lewis, Joan M.; De Garavilla, Lawrence; Haertlein, Barbara J.; Maryanoff, Bruce E. Journal of Medicinal Chemistry, 2005 , vol. 48, # 6 p. 1984 - 2008 |
|
~%
115951-16-1 |
| 文献：US5250517 A1, ; US 5250517 A |
| 上游产品 3 | |
|---|---|
| 下游产品 3 | |
| 海关编码 | 2924299090 |
|---|---|
| 中文概述 | 2924299090. 其他环酰胺（包括环氨基甲酸酯）（包括其衍生物以及他们的盐）. 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 | 2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0% |
