瓦尔米

瓦尔米 基本信息
CAS号 126-52-3 分子式 C9H13NO2
分子量 167.20500 精确质量 　167.09500
PSA 　52.32000 LogP 　2.11810
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目录
基本信息 物化性质 安全信息 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
126-52-3
3D弹球模型：
立即前往扯扯看
分子式：
C9H13NO2
分子量：
167.20500
中文名称：
瓦尔米
英文名称：
ethinamate
中文别名：
瓦尔米;
凡眠特
英文别名：
ethinamate;
<1-Ethinyl-cyclohexyl>-carbamat;
Valamin;
(1-ethynylcyclohexyl) carbamate;
Valamin,<1-Ethinyl-cyclohexyl>-carbamat;
Carbamidsaeure-(1-aethinyl-cyclohexylester);
Valmid;
Valaminetten;
Valmidate;
Valaminettae;
Carbaminsaeure-<1-ethinyl-cyclohexylester>;
Etinamate;
Ethinamat;
Volamin;
1-Ethynylcyclohexyl carbamate;
carbamic acid-(1-ethynyl-cyclohexyl ester)
精确分子量/精确质量：
167.09500
极性分子表面积/PSA：
52.32000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD00063343
EINECS：
204-789-4
PubChem：
24894502
InChI：
The Key: GXRZIMHKGDIBEW-UHFFFAOYSA-N

物化性质展开↓

密度：
1.1g/cm3
沸点：
282ºC at 760mmHg
闪点：
131ºC
折射率：
1.506
蒸汽压：
0.00345mmHg at 25°C

安全信息展开↓

危险类别码：
23/24/25
RTECS号：
GV9275000
安全标志：
S22:不要吸入粉尘。
S45:出现意外或者感到不适，立刻到医生那里寻求帮助（最好带去产品容器标签）。
:
危险标志：
T: Toxic;

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    乙炔环己醇

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  • 126-52-3

    瓦尔米

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GV9275000
CHEMICAL NAME :
Cyclohexanol, 1-ethynyl-, carbamate
CAS REGISTRY NUMBER :
126-52-3
BEILSTEIN REFERENCE NO. :
1946056
LAST UPDATED :
199707
DATA ITEMS CITED :
15
MOLECULAR FORMULA :
C9-H13-N-O2
MOLECULAR WEIGHT :
167.23
WISWESSER LINE NOTATION :
L6TJ AOVZ A1UU1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human
DOSE/DURATION :
57 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
TOIZAG Toho Igakkai Zasshi. Journal of Medical Society of Toho University. (Toho Daigaku Igakkai, 21-16, Omori-nishi, 5-chome, Ota-ku, Tokyo 143, Japan) V.1- 1954- Volume(issue)/page/year: 7,513,1960
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
331 mg/kg
TOXIC EFFECTS :
Behavioral - general anesthetic Behavioral - somnolence (general depressed activity)
REFERENCE :
JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 45,40,1956
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
390 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,414,1972
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
157 mg/kg
TOXIC EFFECTS :
Behavioral - general anesthetic Behavioral - somnolence (general depressed activity)
REFERENCE :
JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 45,40,1956
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
490 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity)
REFERENCE :
JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 45,40,1956
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
300 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD277-689
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
108 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 45,40,1956
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
190 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,111,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
144 mg/kg
TOXIC EFFECTS :
Behavioral - general anesthetic Behavioral - somnolence (general depressed activity)
REFERENCE :
JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 45,40,1956
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,414,1972
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
250 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Rectal
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
400 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
TOIZAG Toho Igakkai Zasshi. Journal of Medical Society of Toho University. (Toho Daigaku Igakkai, 21-16, Omori-nishi, 5-chome, Ota-ku, Tokyo 143, Japan) V.1- 1954- Volume(issue)/page/year: 7,513,1960 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
400 mg/kg
SEX/DURATION :
female 10 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetal death Reproductive - Specific Developmental Abnormalities - other developmental abnormalities
REFERENCE :
CAJPBD Proceedings of the Congenital Anomalies Research Association of Japan. (Kyoto, Japan) No.1- 1961- Volume(issue)/page/year: 3,2,1963 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - A1135 No. of Facilities: 33 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 297 (estimated)

分子结构与计算化学数据展开↓

分子结构数据

1、  摩尔折射率：44.96

2、  摩尔体积（cm3/mol）：151.3

3、  等张比容（90.2K）：391.8

4、  表面张力（dyne/cm）：44.9

5、  极化率（10-24cm3）：17.82

计算化学数据

1.疏水参数计算参考值（XlogP）:1.3

2.氢键供体数量:1

3.氢键受体数量:2

4.可旋转化学键数量:3

5.互变异构体数量:2

6.拓扑分子极性表面积52.3

7.重原子数量:12

8.表面电荷:0

9.复杂度:220

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

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