正离子基二蒎
- 中文名称：
- 正离子基二蒎
- 中文别名：
- 正离子基二蒎;
(8β)-2-Bromo-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carbox amide
- 英文名称：
- Ergoline-8-carboxamide,2-bromo-9,10-didehydro-N,N-diethyl-6-methyl-, (8b)-
- 英文别名：
- (8β)-2-Bromo-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carbox amide;
Bromolysergide;
6-Bromo-3-pyridylmethyl bromide;
2-bromo-lysergide;
2-bromo-5-pyridylmethyl bromide;
2-bromo-6-methyl-9,10-didehydro-ergoline-8-carboxylic acid diethylamide;
2-Brom-lysergsaeurediethylamid;
2-bromo-5-bromoethylpyridine;
2-bromo-5-bromomethylpyridine;
2-bromo-5R,8R-lysergic acid diethyl amide
- CAS No.：
- 478-84-2
- 分 子 式：
-
C20H24BrN3O
- 分 子 量：
- 404.40
- 精确分子量：
- 401.11000
- PSA：
- 39.34000
- InChI：
- The Key: VKRAXSZEDRWLAG-UHFFFAOYSA-N3
- 安全术语：
- Poison by intraperitoneal and intravenous routes. Experimental teratogenic and reproductive effects. Human systemic effects by ingestion: dilation of the arteries or veins. Many lysergic acid derivatives have central nervous system effects. When heated to decomposition it emits very toxic fumes such as Br− and NOx. See other lysergic acid derivatives.
- 分子结构式：
-
- SDS：
- 查看
正离子基二蒎 物化性质
- 密度：
- 1.44g/cm3
- 沸点：
- 580.7ºC at 760mmHg
- 闪点：
- 305ºC
- 折射率：
- 1.676
- 蒸汽压：
- 1.77E-13mmHg at 25°C
- 存储条件/存储方法：
- 库房通风低温干燥,与食品原料类分开存放
正离子基二蒎 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- KE2625000
- CHEMICAL NAME :
- Ergoline-8-beta-carboxamide,
2-bromo-9,10-didehydro-N,N-diethyl-6-methyl-
- CAS REGISTRY NUMBER :
- 478-84-2
- LAST UPDATED :
- 199106
- DATA ITEMS CITED :
- 5
- MOLECULAR FORMULA :
- C20-H26-Br-N3-O
- MOLECULAR WEIGHT :
- 404.40
- WISWESSER LINE NOTATION :
- T C6656 1A P GN LN CUTT&&J EVN2&2 G1 KE L1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human
- DOSE/DURATION :
- 75 ug/kg
- TOXIC EFFECTS :
- Vascular - regional or general arteriolar or venous dilation
- REFERENCE :
- PSYPAG Psychopharmacologia (Berlin). (Berlin, Ger.) V.1-46, 1959-76. For
publisher information, see PSCHDL. Volume(issue)/page/year: 1,20,1959
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 25 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 - rabbit
- DOSE/DURATION :
- 6 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity)
Behavioral - ataxia
Nutritional and Gross Metabolic - body temperature increase
- REFERENCE :
- ANYAA9 Annals of the New York Academy of Sciences. (New York Academy of
Sciences, 2 E. 63rd St., New York, NY 10021) V.1- 1877-
Volume(issue)/page/year: 66,668,1957
** REPRODUCTIVE DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 2 ug/kg
- SEX/DURATION :
- female 8 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - post-implantation mortality (e.g. dead and/or
resorbed implants per total number of implants)
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death,
e.g., stunted fetus)
Reproductive - Effects on Embryo or Fetus - fetal death
- REFERENCE :
- SCIEAS Science. (American Assoc. for the Advancement of Science, 1333 H
St., NW, Washington, DC 20005) V.1- 1895- Volume(issue)/page/year:
158,265,1967
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 2 ug/kg
- SEX/DURATION :
- female 8 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - Central Nervous System
Reproductive - Specific Developmental Abnormalities - homeostasis
Reproductive - Specific Developmental Abnormalities - other developmental
abnormalities
- REFERENCE :
- SCIEAS Science. (American Assoc. for the Advancement of Science, 1333 H
St., NW, Washington, DC 20005) V.1- 1895- Volume(issue)/page/year:
158,265,1967
正离子基二蒎 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:1
3.氢键受体数量:6
4.可旋转化学键数量:13
5.互变异构体数量:无
6.拓扑分子极性表面积:64
7.重原子数量:34
8.表面电荷:0
9.复杂度:606
10.同位素原子数量:0
11.确定原子立构中心数量:1
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:2
