甲麦角新碱
- 中文名称：
- 甲麦角新碱
- 中文别名：
- 甲麦角新碱
- 英文名称：
- Ergoline-8-carboxamide,9,10-didehydro-N-[(1S)-1-(hydroxymethyl)propyl]-6-methyl-, (8b)-
- 英文别名：
- Methylergometrine maleate,[8β(S)]-9,10-Didehydro-N-[1-(hydroxymethyl)propyl]-6-methylergoline-8-carboxamidemaleate;
METHYLERGONOVINE;
Prestwick_727;
Methylergometrin;
Methylergobasine;
methylergometrine;
Methylergobrevin
- CAS No.：
- 113-42-8
- 分 子 式：
-
C20H25N3O2
- 分 子 量：
- 339.48
- 精确分子量：
- 339.19500
- PSA：
- 68.36000
- EINECS：
- 204-027-0
- InChI：
- The Key: UNBRKDKAWYKMIV-QWQRMKEZSA-N3
- 安全术语：
- Poison by ingestion and intravenous routes. When heated to decomposition it emits toxic fumes of NOx.
- 分子结构式：
-
- SDS：
- 查看
甲麦角新碱 物化性质
- 密度：
- 1.28 g/cm3
- 熔点：
- 172ºC
- 沸点：
- 638.4ºC at 760 mmHg
- 闪点：
- 339.9ºC
- 蒸汽压：
- 3.6E-17mmHg at 25°C
甲麦角新碱 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- KE5425000
- CHEMICAL NAME :
- Ergoline-8-beta-carboxamide,
9,10-didehydro-N-((S)-1-(hydroxymethyl)propyl)-6-meth
yl-
- CAS REGISTRY NUMBER :
- 113-42-8
- LAST UPDATED :
- 199509
- DATA ITEMS CITED :
- 8
- MOLECULAR FORMULA :
- C20-H25-N3-O2
- MOLECULAR WEIGHT :
- 339.48
- WISWESSER LINE NOTATION :
- T C6656 1A P GN LM CUTT&&J EVMY2&1Q G1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 93 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- 27ZIAQ "Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes,
C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973
Volume(issue)/page/year: -,163,1973
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 23 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: -,100,1972
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 187 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- 27ZIAQ "Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes,
C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973
Volume(issue)/page/year: -,163,1973
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 85 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- 27ZIAQ "Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes,
C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973
Volume(issue)/page/year: -,163,1973
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 64 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- PLRCAT Pharmacological Research Communications. (Academic Press, Inc., 1 E.
First St., Duluth, MN 55802) V.1- 1969- Volume(issue)/page/year:
9,299,1977
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 2600 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- 27ZIAQ "Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes,
C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973
Volume(issue)/page/year: -,163,1973
** REPRODUCTIVE DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 10 mg/kg
- SEX/DURATION :
- female 12-21 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight
gain)
- REFERENCE :
- AJPHAP American Journal of Physiology. (American Physiological Soc., 9650
Rockville Pike, Bethesda, MD 20814) V.1- 1898- Volume(issue)/page/year:
180,296,1955
*** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***
NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA :
NOES - National Occupational Exposure Survey (1983)
NOES Hazard Code - X4271
No. of Facilities: 17 (estimated)
No. of Industries: 1
No. of Occupations: 2
No. of Employees: 295 (estimated)
No. of Female Employees: 243 (estimated)
甲麦角新碱 分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：98.50
2、 摩尔体积（cm3/mol）：265.1
3、 等张比容（90.2K）：744.4
4、 表面张力（dyne/cm）：62.1
5、 极化率（10-24cm3）：39.05
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:3
3.氢键受体数量:3
4.可旋转化学键数量:4
5.互变异构体数量:4
6.拓扑分子极性表面积68.4
7.重原子数量:25
8.表面电荷:0
9.复杂度:549
10.同位素原子数量:0
11.确定原子立构中心数量:3
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
