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曲西明
- 基本信息
- 物化性质
- 安全信息
- 毒理性
- 海关数据
- 结构与计算化学
曲西明 基本信息
- 中文名称：
- 曲西明
- 中文别名：
- 曲西明;
没食酰吖辛因
- 英文名称：
- Methanone,(hexahydro-1(2H)-azocinyl)(3,4,5-trimethoxyphenyl)-
- 英文别名：
- azocan-1-yl-(3,4,5-trimethoxyphenyl)methanone;
1-(3,4,5-trimethoxy-benzoyl)-azocane;
Trocimina [INN-Spanish];
Origen;
Trocimine;
N 1157;
Trociminum [INN-Latin];
Origon;
N-(3,4,5-Trimethoxybenzoyl)cycloheptylamin
- CAS No.：
- 14368-24-2
- 分 子 式：
- C17H25NO4
- 分 子 量：
- 0
- 精确分子量：
- 307.17800
- PSA：
- 48.00000
- InChI：
- The Key: WZSDNEJJUSYNSG-UHFFFAOYSA-N
- 分子结构式：
-
- SDS：
- 查看
曲西明 物化性质
- 密度：
- 1.089g/cm3
- 沸点：
- 470.1ºC at 760mmHg
- 闪点：
- 238.1ºC
- 折射率：
- 1.518
- 蒸汽压：
- 5.2E-09mmHg at 25°C
曲西明 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- CN5075000
- CHEMICAL NAME :
- Azocine, octahydro-1-(3,4,5-trimethoxybenzoyl)-
- CAS REGISTRY NUMBER :
- 14368-24-2
- BEILSTEIN REFERENCE NO. :
- 1394755
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 8
- MOLECULAR FORMULA :
- C17-H25-N-O4
- MOLECULAR WEIGHT :
- 307.43
- WISWESSER LINE NOTATION :
- T8NTJ AVR CO1 DO1 EO1
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 :
- 130 mg/kg
- TOXIC EFFECTS :
- Behavioral - irritability
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag,
Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951-
Volume(issue)/page/year: 19,1882,1969
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 69 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: -,268,1972
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 120 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: -,268,1972
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 130 mg/kg
- TOXIC EFFECTS :
- Behavioral - irritability
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag,
Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951-
Volume(issue)/page/year: 19,1882,1969
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 170 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPMSAE Journal of Pharmaceutical Sciences. (American Pharmaceutical Assoc.,
2215 Constitution Ave., NW, Washington, DC 20037) V.50- 1961-
Volume(issue)/page/year: 57,709,1968
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 200 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPMSAE Journal of Pharmaceutical Sciences. (American Pharmaceutical Assoc.,
2215 Constitution Ave., NW, Washington, DC 20037) V.50- 1961-
Volume(issue)/page/year: 57,709,1968
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 35 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems
Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010)
Volume(issue)/page/year: NX#12584
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 24 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: -,268,1972
曲西明 海关数据
中国海关编码：2933990090
- 概述：
- 2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
- 申报要素：
- 品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
- 摘要/Summary：
- 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
曲西明 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）:3
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:4
5.互变异构体数量:无
6.拓扑分子极性表面积:48
7.重原子数量:22
8.表面电荷:0
9.复杂度:328
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
