4-[(2S)-2-氨基-4-(甲基硫烷基)丁酰]-L-α-谷氨酰-3-(4H-咪唑-4-基)-L-丙氨酰-L-苯丙氨酸

  • 基本信息
  • 毒理性
  • 结构与计算化学

4-[(2S)-2-氨基-4-(甲基硫烷基)丁酰]-L-α-谷氨酰-3-(4H-咪唑-4-基)-L-丙氨酰-L-苯丙氨酸 基本信息

中文名称:
4-[(2S)-2-氨基-4-(甲基硫烷基)丁酰]-L-α-谷氨酰-3-(4H-咪唑-4-基)-L-丙氨酰-L-苯丙氨酸 
中文别名:
4-[(2S)-2-氨基-4-(甲基硫烷基)丁酰]-L-α-谷氨酰-3-(4H-咪唑-4-基)-L-丙氨酰-L-苯丙氨酸;
calcium,N-cyclohexylsulfamate,dihydrate 
英文名称:
Sulfamic acid,N-cyclohexyl-, calcium salt, hydrate (2:1:2)
英文别名:
calcium,N-cyclohexylsulfamate,dihydrate;
Calcium cyclohexylsulfamate dihydrate (1:2);
CALCIUM CYCLAMATE DIHYDRATE;
Calcium cyclohexylsulfamate dihydrate;
Cyclohexanesulfamic acid,calcium salt (2:1),dihydrate;
Sulfamic acid,cyclohexyl-,calcium salt (2:1),dihydrate;
Calcium cyclohexanesulfamate dihydrate;
Calcium cyclohexanesulfamate dihydrate (1:2);
Cyclohexanesulfamic acid,calcium salt,dihydrate;
Cyclamate calcium dihydrate 
CAS No.:
5897-16-5
分 子 式:
C6H13NO3S.1/2Ca.H2O
分 子 量:
432.62
精确分子量:
432.09100
PSA:
173.68000
危险品标志:
Low toxicity by ingestion.
安全术语:
A poison by subcutaneous and intravenous routes. Low toxicity by ingestion. When heated to decomposition it emits toxic vapors of NOx and SOx.
分子结构式:
SDS:
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4-[(2S)-2-氨基-4-(甲基硫烷基)丁酰]-L-α-谷氨酰-3-(4H-咪唑-4-基)-L-丙氨酰-L-苯丙氨酸 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GV7175000
CHEMICAL NAME :
Cyclohexanesulfamic acid, calcium salt, dihydrate
CAS REGISTRY NUMBER :
5897-16-5
LAST UPDATED :
199712
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C12-H24-N2-O6-S2.Ca.2H2-O
MOLECULAR WEIGHT :
432.62
WISWESSER LINE NOTATION :
L6TJ AMSWO 2 &-CA- &QH 2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FAONAU FAO Nutrition Meetings Report Series. (Rome, Italy) No.?-57, 1948-77. Discontinued. Volume(issue)/page/year: 44A,82,1967
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
7200 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FAONAU FAO Nutrition Meetings Report Series. (Rome, Italy) No.?-57, 1948-77. Discontinued. Volume(issue)/page/year: 44A,82,1967
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
570 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FAONAU FAO Nutrition Meetings Report Series. (Rome, Italy) No.?-57, 1948-77. Discontinued. Volume(issue)/page/year: 44A,82,1967
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
125 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FAONAU FAO Nutrition Meetings Report Series. (Rome, Italy) No.?-57, 1948-77. Discontinued. Volume(issue)/page/year: 44A,82,1967

4-[(2S)-2-氨基-4-(甲基硫烷基)丁酰]-L-α-谷氨酰-3-(4H-咪唑-4-基)-L-丙氨酰-L-苯丙氨酸 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):无

2.氢键供体数量:4

3.氢键受体数量:10

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积:157

7.重原子数量:25

8.表面电荷:0

9.复杂度:187

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:5

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