3-Pyridinecarboxylicacid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester
- 中文别名：槟榔碱
- 中文释义：槟榔碱;1162 F;4-Aminobenzenesulfonamide;gerison;gombardol;Lusil;lysococcine;neococcyl;orgaseptine;Prontalbin;prontosil albom;Prontosil album;prontosil i;prontosil white;Prontylin;pronzin album;proseptal;proseptine;proseptol;pysococcine;rubiazol a;sanami
- 英文别名：arecoline;
methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate;
Arekolin;
Arecolin;
Arecholine;
methyl N-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate;
methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate;
3-Methoxycarbonyl-1-methyl-1,2,5,6-tetrahydropyridine;
Arecaline;
Methylarecaiden;
methyl 1,2,5,6-tetrahydro-1-methylnicotinate;
Methylarecaidin;
Arecoline base;
Arecaidine methyl ester
- CAS No.：63-75-2
- 分子式：
C8H13NO2
- 分子量： 155.22
- 精确分子量：155.09500
- PSA：29.54000
- InChI：The Key: HJJPJSXJAXAIPN-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.059g/cm3
- 沸点：
- 209ºC at 760mmHg
- 闪点：
- 81.1ºC
- 折射率：
- 1.483
安全信息
- 密度：
- 1.059g/cm3
- 沸点：
- 209ºC at 760mmHg
- 闪点：
- 81.1ºC
- 折射率：
- 1.483
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- QT2100000
- CHEMICAL NAME :
- Nicotinic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester
- CAS REGISTRY NUMBER :
- 63-75-2
- BEILSTEIN REFERENCE NO. :
- 0123045
- LAST UPDATED :
- 199703
- DATA ITEMS CITED :
- 21
- MOLECULAR FORMULA :
- C8-H13-N-O2
- MOLECULAR WEIGHT :
- 155.22
- WISWESSER LINE NOTATION :
- T6N CUTJ A1 CVO1
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 :
- 2500 mg/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 :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 40 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - lacrimation Behavioral - convulsions or effect on seizure threshold Vascular - contraction (isolated tissues)
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 550 mg/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 :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 190 mg/kg
- TOXIC EFFECTS :
- Nutritional and Gross Metabolic - body temperature decrease
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 36 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Behavioral - excitement
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 100 mg/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 :
- Subcutaneous
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 5 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 5 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 :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - hamster
- DOSE/DURATION :
- 2698 mg/kg/65W-I
- TOXIC EFFECTS :
- Tumorigenic - neoplastic by RTECS criteria Gastrointestinal - tumors
- TYPE OF TEST :
- Micronucleus test
- TYPE OF TEST :
- Unscheduled DNA synthesis
- TYPE OF TEST :
- Cytogenetic analysis
- TYPE OF TEST :
- Sister chromatid exchange
- TYPE OF TEST :
- Sperm Morphology
MUTATION DATA
- TYPE OF TEST :
- Mutation in mammalian somatic cells
- TEST SYSTEM :
- Rodent - hamster Lung
- DOSE/DURATION :
- 5 mg/L
- REFERENCE :
- CRNGDP Carcinogenesis (London). (Oxford Univ. Press, Pinkhill House, Southfield Road, Eynsham, Oxford OX8 1JJ, UK) V.1- 1980- Volume(issue)/page/year: 5,501,1984 *** REVIEWS *** IARC Cancer Review:Animal Inadequate Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 37,141,1985
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:0
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:11
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:1
