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- N-苯氧羰基-L-苯基丙氨酸乙烯酯
N-苯氧羰基-L-苯基丙氨酸乙烯酯
- 基本信息
- 物化性质
- 毒理性
- 结构与计算化学
- 上游产品
N-苯氧羰基-L-苯基丙氨酸乙烯酯 基本信息
- 中文名称：
- N-苯氧羰基-L-苯基丙氨酸乙烯酯
- 中文别名：
- N-苯氧羰基-L-苯基丙氨酸乙烯酯;
L-Phenylalanine, N-[(phenylmethoxy)carbonyl]-, ethenyl ester
- 英文名称：
- L-Phenylalanine,N-[(phenylmethoxy)carbonyl]-, ethenyl ester
- 英文别名：
- L-Phenylalanine, N-[(phenylmethoxy)carbonyl]-, ethenyl ester;
N-Benzyloxycarbonyl-L-norvalyl-Phe-amid;
N-benzyloxycarbonyl-L-phenylalanine vinyl ester;
BENZYL N-[1-[(1-CARBAMOYL-2-PHENYL-ETHYL)CARBAMOYL]BUTYL]CARBAMATE
- CAS No.：
- 64187-42-4
- 分 子 式：
- C19H19NO4
- 分 子 量：
- 325.39
- 精确分子量：
- 325.13100
- PSA：
- 64.63000
- InChI：
- The Key: XCGDYLANQZQVNE-KRWDZBQOSA-N
- 安全术语：
- Moderately toxic. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
- 分子结构式：
-
- SDS：
- 查看
N-苯氧羰基-L-苯基丙氨酸乙烯酯 毒理性
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
N-苯氧羰基-L-苯基丙氨酸乙烯酯 分子结构与计算化学数据
计算化学数据
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
