beta-Erythroidine
- 中文别名：Β-刺桐定碱
- 中文释义：三乙烯二醇单十六烷基醚;β-erythroidine
- 英文别名：β-erythroidine;
b-erythroidine;
beta-erythroidine;
2-methoxy-1,2,8,9,10,13-hexahydropyrano[4',3':3,4]pyrido[2,1-i]indol-12(6H)-one
- CAS No.：466-81-9
- 分子式：
C16H19NO3
- 分子量：273.33
- 精确分子量：273.13600
- PSA：38.77000
- InChI：The Key: PXWINCSLFXUWBZ-BBRMVZONSA-N
- 分子结构式：
物化性质
- 蒸汽压：
- 8.54E-11mmHg at 25°C
安全信息
- 蒸汽压：
- 8.54E-11mmHg at 25°C
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- KF3050000
- CHEMICAL NAME :
- beta-Erythroidine
- CAS REGISTRY NUMBER :
- 466-81-9
- BEILSTEIN REFERENCE NO. :
- 0036194
- LAST UPDATED :
- 199709
- DATA ITEMS CITED :
- 1
- MOLECULAR FORMULA :
- C16-H19-N-O3
- MOLECULAR WEIGHT :
- 273.36
- WISWESSER LINE NOTATION :
- T B6656 1A Q AX DVO JN BU- G LU NUTJ PO1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 24 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- 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: 93,362,1948
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）:-0.2
2.氢键供体数量:0
3.氢键受体数量:4
4.可旋转化学键数量:1
5.互变异构体数量:2
6.拓扑分子极性表面积:38.8
7.重原子数量:20
8.表面电荷:0
9.复杂度:560
10.同位素原子数量:0
11.确定原子立构中心数量:2
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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