[反(反)]-4'-丁基[1,1'-联环己基]-4-甲腈
- 中文名称：
- [反(反)]-4'-丁基[1,1'-联环己基]-4-甲腈
- 中文别名：
- [反(反)]-4'-丁基[1,1'-联环己基]-4-甲腈
- 英文名称：
- 1H-Cyclopenta[b]quinolin-9-amine,2,3,5,6,7,8-hexahydro-, hydrochloride (1:1)
- 英文别名：
- 2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-amine,hydrochloride;
NIK 247;
Ipidacrine hydrochloride;
Amiridin
- CAS No.：
- 90043-86-0
- 分 子 式：
-
C12H16N2.ClH
- 分 子 量：
- 242.78
- 精确分子量：
- 224.10800
- PSA：
- 38.91000
- InChI：
- The Key: FERZJAONQGPFCU-UHFFFAOYSA-N3
- 安全术语：
- Poison by ingestion, subcutaneous, and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx and HCl. See also AMINES.
- 分子结构式：
-
- SDS：
- 查看
[反(反)]-4'-丁基[1,1'-联环己基]-4-甲腈 物化性质
- 沸点：
- 368ºC at 760mmHg
- 闪点：
- 204ºC
- 存储条件/存储方法：
- 库房通风低温干燥
[反(反)]-4'-丁基[1,1'-联环己基]-4-甲腈 安全信息
[反(反)]-4'-丁基[1,1'-联环己基]-4-甲腈 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- GY5925000
- CHEMICAL NAME :
- 1H-Cyclopenta(b)quinoline,
2,3,5,6,7,8-hexahydro-9-amino-, monohydrochloride,
hydrate
- CAS REGISTRY NUMBER :
- 90043-86-0
- LAST UPDATED :
- 198508
- DATA ITEMS CITED :
- 4
- MOLECULAR FORMULA :
- C12-H16-N2.Cl-H.H2-O
- MOLECULAR WEIGHT :
- 242.78
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 60 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BAXXDU British UK Patent Application. (U.S. Patent and Trademark Office,
Foreign Patents, Washington, DC 20231) Volume(issue)/page/year: #2125696
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 68 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BAXXDU British UK Patent Application. (U.S. Patent and Trademark Office,
Foreign Patents, Washington, DC 20231) Volume(issue)/page/year: #2125696
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 44 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BAXXDU British UK Patent Application. (U.S. Patent and Trademark Office,
Foreign Patents, Washington, DC 20231) Volume(issue)/page/year: #2125696
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 52 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BAXXDU British UK Patent Application. (U.S. Patent and Trademark Office,
Foreign Patents, Washington, DC 20231) Volume(issue)/page/year: #2125696
[反(反)]-4'-丁基[1,1'-联环己基]-4-甲腈 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%
[反(反)]-4'-丁基[1,1'-联环己基]-4-甲腈 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:2
3.氢键受体数量:2
4.可旋转化学键数量:0
5.互变异构体数量:2
6.拓扑分子极性表面积:38.9
7.重原子数量:15
8.表面电荷:0
9.复杂度:216
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:2
[反(反)]-4'-丁基[1,1'-联环己基]-4-甲腈 下游产品
