64187-42-4

• 常用中文名：L-phenylalanine, N-[(phenylmethoxy)carbonyl]-, ethenyl ester
• 常用英文名：L-phenylalanine, N-[(phenylmethoxy)carbonyl]-, ethenyl ester
• CAS号：64187-42-4
• 分子式：C₁₉H₁₉NO₄
• 分子量：325.35800
• 发布时间：2017-11-11 11:12:19
• 更新时间：2023-01-16 16:14:37

名称

• 英文名: L-Phenylalanine, N-[(phenylmethoxy)carbonyl]-, ethenyl ester
• 英文别名: N-Benzyloxycarbonyl-L-norvalyl-Phe-amid; N-benzyloxycarbonyl-L-phenylalanine vinyl ester; BENZYL N-[1-[(1-CARBAMOYL-2-PHENYL-ETHYL)CARBAMOYL]BUTYL]CARBAMATE

物化性质

• 分子式: C₁₉H₁₉NO₄
• 分子量: 325.35800
• 精确质量: 325.13100
• PSA: 64.63000
• LogP: 3.60170
• 折射率: 1.566
• 计算化学:

  1.疏水参数计算参考值（XlogP）:3.8

  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:9

  5.互变异构体数量:2

  6.拓扑分子极性表面积:64.6

  7.重原子数量:24

  8.表面电荷:0

  9.复杂度:412

  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:1

  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

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : SQ7600000 CHEMICAL NAME : L-Phenylalanine, N-((phenylmethoxy)carbonyl)-, ethenyl ester CAS REGISTRY NUMBER : 64187-42-4 LAST UPDATED : 199406 DATA ITEMS CITED : 4 MOLECULAR FORMULA : C19-H19-N-O4 MOLECULAR WEIGHT : 325.39 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : >2 gm/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 20,1578,1977 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Unreported SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 2001 mg/kg TOXIC EFFECTS : Tumorigenic - active as anti-cancer agent REFERENCE : JPMSAE Journal of Pharmaceutical Sciences. (American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC 20037) V.50- 1961- Volume(issue)/page/year: 67,1726,1978 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravaginal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : >2 gm/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : JPMSAE Journal of Pharmaceutical Sciences. (American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC 20037) V.50- 1961- Volume(issue)/page/year: 68,696,1979 ** REPRODUCTIVE DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intravaginal DOSE : 280 mg/kg SEX/DURATION : female 28 day(s) pre-mating TOXIC EFFECTS : Reproductive - Fertility - female fertility index (e.g. # females pregnant per # sperm positive females; # females pregnant per # females mated) REFERENCE : JPMSAE Journal of Pharmaceutical Sciences. (American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC 20037) V.50- 1961- Volume(issue)/page/year: 68,696,1979

合成路线

63-91-2 501-53-1 ~58% 64187-42-4

文献：Davis, Benjamin Guy; Fairbanks, Anthony John Patent: US2004/208883 A1, 2004 ;

108-05-4 63-91-2 501-53-1 ~60% 64187-42-4

文献：Boyer; Stanchev; Fairbanks; Davis Chemical communications (Cambridge, England), 2001 , # 19 p. 1908 - 1909

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