84793-24-8

• 常用中文名：N-[1-(S)-乙氧羰基-3-苄丙基]-L-丙氨酸-N-羰甲醛
• 常用英文名：Ethyl (S)-2-[(S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutyrate
• CAS号：84793-24-8
• 分子式：C₁₆H₁₉NO₅
• 分子量：305.326
• 相关类别： 生物化工 氨基酸及其衍生物 丙氨酸类衍生物
• 发布时间：2018-11-11 11:54:39
• 更新时间：2024-01-02 21:03:27
• 【用途一】
  用于合成心血管药物马来酸依那普利、喹那普利、雷米普利等多种普利类药物

名称

• 中文名: N-[1-(S)-乙氧羰基-3-苄丙基]-L-丙氨酸-N-羰甲醛
• 英文名: N-[1-(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine-N-carboxyanhydride
• 中文别名: N-(1-(S)-乙氧基羰基-3-苯丙基)-L-丙氨酰-N-羧酸酐; N-[1-(S)-乙氧羰基-3-苯丙基]-L-丙氨酸-N-羧基酸酐; N-[1-(S)-(+)-乙氧羰基-3-苯丙基]-L-丙氨酰-N-羧酸酐
• 英文别名: N-(1-(S)-Ethoxycarbonyl-3-phenylpropyl)-1-alanyl-carboxyanhydride; MFCD06411142; Ethyl (S)-2-[(S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutyrate; Ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate; 3-Oxazolidineacetic acid, 4-methyl-2,5-dioxo-α-(2-phenylethyl)-, ethyl ester, (αS,4S)-; T5NVOV EHJ AY2R&VO2 E1 &&(S,S)- Form; (S)-Ethyl 2-((S)-4-methyl-2,5-dioxooxazolidin-3-yl)-4-phenylbutanoate; EINECS 212-344-0

物化性质

• 密度: 1.2±0.1 g/cm3
• 沸点: 414.8±55.0 °C at 760 mmHg
• 熔点: 69-73 °C(lit.)
• 分子式: C₁₆H₁₉NO₅
• 分子量: 305.326
• 闪点: 204.7±31.5 °C
• 精确质量: 305.126312
• PSA: 72.91000
• LogP: 2.87
• 蒸汽压: 0.0±1.0 mmHg at 25°C
• 折射率: 1.537
• 储存条件:

  密闭，阴凉，干燥处

• 稳定性:

  按规定使用和贮存的不会分解，避氧化物

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.7

  2.氢键供体数量:0

  3.氢键受体数量:5

  4.可旋转化学键数量:7

  5.互变异构体数量:2

  6.拓扑分子极性表面积72.9

  7.重原子数量:22

  8.表面电荷:0

  9.复杂度:430

  10.同位素原子数量:0

  11.确定原子立构中心数量:2

  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：固体

  2. 密度（g/mL25 ºC）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：69-73

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC0.35mmHg）：未确定

  7. 折射率：未确定

  8. 闪点（ºC）：未确定

  9. 比旋光度（º）：36.5 º (c=1, CHCl3)

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（kPa,）：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（正辛醇/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

Section1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE Product identifiers Product name: N-[1-(S)-(+)-Ethoxycarbonyl-3-phenylpropyl]-L- alanyl carboxyanhydride CAS-No.: 84793-24-8 Relevant identified uses of the substance or mixture and uses advised against Identified uses: Laboratory chemicals, Manufacture of substances Section2. HAZARDS IDENTIFICATION Classification of the substance or mixture Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP] Serious eye damage (Category 1) Skin sensitization (Category 1) This substance is not classified as dangerous according to Directive 67/548/EEC. Label elements Labelling according Regulation (EC) No 1272/2008 [CLP] Pictogram Signal wordDanger Hazard statement(s) H317May cause an allergic skin reaction. H318Causes serious eye damage. Precautionary statement(s) P280Wear protective gloves/ eye protection/ face protection. P305 + P351 + P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. Supplemental Hazardnone Statements According to European Directive 67/548/EEC as amended. Hazard symbol(s) R-phrase(s) R41Risk of serious damage to eyes. R43May cause sensitization by skin contact. S-phrase(s) S22Do not breathe dust. S24Avoid contact with skin. S26In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S37/39Wear suitable gloves and eye/face protection. Caution - substance not yet tested completely. Other hazards - none Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substances Formula: C16H19NO5 Molecular Weight: 305,33 g/mol ComponentConcentration N-[1-(S)-(+)-Ethoxycarbonyl-3-phenylpropyl]-L-alanyl carboxyanhydride CAS-No.84793-24-8- Section4. FIRST AID MEASURES Description of first aid measures General advice Consult a physician. Show this safety data sheet to the doctor in attendance. If inhaled If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician. In case of skin contact Wash off with soap and plenty of water. Consult a physician. In case of eye contact Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician. If swallowed Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician. Most important symptoms and effects, both acute and delayed Indication of any immediate medical attention and special treatment needed no data available Section5. FIREFIGHTING MEASURES Extinguishing media Suitable extinguishing media Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. Special hazards arising from the substance or mixture Carbon oxides, nitrogen oxides (NOx) Advice for firefighters Wear self contained breathing apparatus for fire fighting if necessary. Further information no data available Section6. ACCIDENTAL RELEASE MEASURES Personal precautions, protective equipment and emergency procedures Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. Environmental precautions Do not let product enter drains. Methods and materials for containment and cleaning up Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed containers for disposal. Reference to other sections For disposal see section 13. Section7. HANDLING AND STORAGE Precautions for safe handling Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Provide appropriate exhaust ventilation at places where dust is formed. Conditions for safe storage, including any incompatibilities Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Specific end uses no data available Section8. EXPOSURE CONTROLS/PERSONAL PROTECTION Control parameters Components with workplace control parameters Exposure controls Appropriate engineering controls Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday. Personal protective equipment Eye/face protection Face shield and safety glasses Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU). Skin protection Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it. Body Protection Complete suit protecting against chemicals, The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Respiratory protection Where risk assessment shows air-purifying respirators are appropriate use a full-face particle respirator type N100 (US) or type P3 (EN 143) respirator cartridges as a backup to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU). Section9. PHYSICAL AND CHEMICAL PROPERTIES Information on basic physical and chemical properties a) AppearanceForm: solid b) Odourno data available c) Odour Thresholdno data available d) pHno data available e) Melting point/freezingMelting point/range: 69 - 73 °C point f) Initial boiling point and no data available boiling range g) Flash pointno data available h) Evaporation rateno data available i) Flammability (solid, gas) no data available j) Upper/lowerno data available flammability or explosive limits k) Vapour pressureno data available l) Vapour densityno data available m) Relative densityno data available n) Water solubilityno data available o) Partition coefficient: n- no data available octanol/water p) Autoignitionno data available temperature q) Decompositionno data available temperature r) Viscosityno data available s) Explosive propertiesno data available t) Oxidizing propertiesno data available Other safety information no data available Section10. STABILITY AND REACTIVITY Reactivity no data available Chemical stability no data available Possibility of hazardous reactions no data available Conditions to avoid no data available Incompatible materials Strong oxidizing agents Hazardous decomposition products Other decomposition products - no data available Section11. TOXICOLOGICAL INFORMATION Information on toxicological effects Acute toxicity no data available Skin corrosion/irritation no data available Serious eye damage/eye irritation no data available Respiratory or skin sensitization no data available May cause sensitization by inhalation. Germ cell mutagenicity no data available Carcinogenicity IARC:No component of this product present at levels greater than or equal to 0.1% is identified as probable, possible or confirmed human carcinogen by IARC. Reproductive toxicity no data available Specific target organ toxicity - single exposure no data available Specific target organ toxicity - repeated exposure no data available Aspiration hazard no data available Potential health effects InhalationMay be harmful if inhaled. May cause respiratory tract irritation. IngestionMay be harmful if swallowed. SkinMay be harmful if absorbed through skin. May cause skin irritation. EyesCauses eye burns. Additional Information RTECS: Not available Section12. ECOLOGICAL INFORMATION Toxicity no data available Persistence and degradability no data available Bioaccumulative potential no data available Mobility in soil no data available Results of PBT and vPvB assessment no data available Other adverse effects no data available Section13. DISPOSAL CONSIDERATIONS Waste treatment methods Product Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber. Contaminated packaging Dispose of as unused product. Section14. TRANSPORT INFORMATION UN number ADR/RID: -IMDG: -IATA: - UN proper shipping name ADR/RID: Not dangerous goods IMDG: Not dangerous goods IATA:Not dangerous goods Transport hazard class(es) ADR/RID: -IMDG: -IATA: - Packaging group ADR/RID: -IMDG: -IATA: - Environmental hazards ADR/RID: noIMDG Marine pollutant: noIATA: no Special precautions for user no data available Section15. REGULATORY INFORMATION This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006. Safety, health and environmental regulations/legislation specific for the substance or mixture no data available Chemical Safety Assessment no data available Section16. OTHER INFORMATION Further information Copyright 2012 Co. LLC. License granted to make unlimited paper copies for internal use only. The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. Corporation and its Affiliates shall not be held liable for any damage resulting from handling or from contact with the above product. See and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

安全

• 符号: GHS05, GHS07
• 信号词: Danger
• 危害声明: H317-H318
• 警示性声明: P280-P305 + P351 + P338
• 个人防护装备: Eyeshields;Gloves;type N95 (US);type P1 (EN143) respirator filter
• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S22-S24/25
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• 海关编码: 2934999090

合成路线

82717-96-2 530-62-1 ~% 84793-24-8

文献：US2006/79698 A1, ; Page/Page column 6 ;

32315-10-9 82717-96-2 ~% 84793-24-8

文献：WO2005/51909 A1, ; Page/Page column 6; 18; 20 ;

75-44-5 82717-96-2 ~% 84793-24-8

文献：European Journal of Medicinal Chemistry, , vol. 20, # 6 p. 563 - 570

上下游产品

上游产品  4
82717-96-2 530-62-1 32315-10-9 75-44-5
下游产品  9
129939-63-5 87333-19-5 82717-96-2 76420-72-9
75847-73-3 115729-52-7 83435-67-0 87679-37-6
852921-57-4

海关

海关编码	2934999090
中文概述	2934999090. 其他杂环化合物. 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
Summary	2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%