3-Pyridinecarboxylicacid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrochloride (1:1)
- 中文别名：盐酸槟榔碱
- 中文释义：盐酸槟榔碱;檳榔鹼酸甲酯鹽酸鹽
- 英文别名：methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate,hydrochloride;
CCRIS 5223;
Arecoline hydrochloride;
NICOTINIC ACID,1,2,5,6-TETRAHYDRO-1-METHYL-,METHYL ESTER,HYDROCHLORIDE;
EINECS 200-523-6;
methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride;
Arecoline.HCl;
methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride(1:1)
- CAS No.：61-94-9
- 分子式：C8H13NO2.ClH
- 分子量： 191.68
- 精确分子量：191.07100
- PSA：29.54000
- InChI：The Key: LQSWCSYIDIBGRR-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.059g/cm3
- 沸点：
- 209ºC at 760 mmHg
- 闪点：
- 81.1ºC
- 折射率：
- 1.483
- 存储条件/存储方法：
- 库房通风低温干燥,与食品原料分开存放
安全信息
- 密度：
- 1.059g/cm3
- 沸点：
- 209ºC at 760 mmHg
- 闪点：
- 81.1ºC
- 折射率：
- 1.483
- 存储条件/存储方法：
- 库房通风低温干燥,与食品原料分开存放
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- QT2150000
- CHEMICAL NAME :
- Nicotinic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester, hydrochloride
- CAS REGISTRY NUMBER :
- 61-94-9
- LAST UPDATED :
- 199012
- DATA ITEMS CITED :
- 5
- MOLECULAR FORMULA :
- C8-H13-N-O2.Cl-H
- MOLECULAR WEIGHT :
- 191.68
- WISWESSER LINE NOTATION :
- T6N CUTJ A1 CVO1 &GH
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 :
- 86870 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 32 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 10400 mg/kg/1Y-I
- TOXIC EFFECTS :
- Tumorigenic - Carcinogenic by RTECS criteria Lungs, Thorax, or Respiration - tumors Gastrointestinal - tumors
- TYPE OF TEST :
- DNA inhibition
MUTATION DATA
- TEST SYSTEM :
- Rodent - mouse
- DOSE/DURATION :
- 60 mg/kg
- REFERENCE :
- IJEBA6 Indian Journal of Experimental Biology. (Publications & Information Directorate, CSIR, Hillside Rd., New Delhi 110 012, India) V.1- 1963- Volume(issue)/page/year: 17,1141,1979
海关数据
中国海关编码：2933399090
- 概述：
- 2933399090. 其他结构含非稠合吡啶环的化合物. 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：
- 2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
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:3
4.可旋转化学键数量:2
5.互变异构体数量:无
6.拓扑分子极性表面积:29.5
7.重原子数量:12
8.表面电荷:0
9.复杂度:187
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
