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77-30-5

77-30-5结构式
77-30-5结构式

化源商城直购

中文名 己巴比妥
英文名 5-ethyl-5-hexyl-1,3-diazinane-2,4,6-trione
英文别名 5-Aethyl-5-hexyl-barbitursaeure
5-Ethyl-5-hexyl-2,4,6(1H,3H,5H)-pyrimidinetrione
5-Ethyl-5-hexylbarbituric acid
Hexethal (VAN)
5-ethyl-5-hexyl-pyrimidine-2,4,6-trione
Aethyl-hexyl-barbitursaeure
Ortol (VAN)
5-Ethyl-5-n-hexyl-barbitursaeure
HEXETHAL
Barbituric acid,5-ethyl-5-hexyl
Ortal
2,4,6(1H,3H,5H)-Pyrimidinetrione,5-ethyl-5-hexyl
Acide hexylethylbarbiturique [French]
分子式 C12H20N2O3
分子量 240.29900
精确质量 240.14700
PSA 75.27000
LogP 2.37680
计算化学

1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:2

3.氢键受体数量:3

4.可旋转化学键数量:6

5.互变异构体数量:5

6.拓扑分子极性表面积:75.3

7.重原子数量:17

8.表面电荷:0

9.复杂度:306

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

CHEMICAL IDENTIFICATION

RTECS NUMBER :
CQ4880000
CHEMICAL NAME :
Barbituric acid, 5-ethyl-5-hexyl-
CAS REGISTRY NUMBER :
77-30-5
LAST UPDATED :
199206
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C12-H20-N2-O3
MOLECULAR WEIGHT :
240.34
WISWESSER LINE NOTATION :
T6VMVMV FHJ F6 F2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
270 mg/kg
TOXIC EFFECTS :
Behavioral - sleep Behavioral - ataxia Lungs, Thorax, or Respiration - respiratory depression
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 55,152,1935
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
600 mg/kg
TOXIC EFFECTS :
Behavioral - general anesthetic Behavioral - muscle weakness Lungs, Thorax, or Respiration - respiratory depression
REFERENCE :
CRSBAW Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. (SPPIF, B.P.22, F-41353 Vineuil, France) V.1- 1849- Volume(issue)/page/year: 99,1852,1928

危险品运输编码 UN 3249
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