3-[[(二甲氨基)羰基]氧]-1-甲基吡啶

3-[[(二甲氨基)羰基]氧]-1-甲基吡啶 基本信息
CAS号 155-97-5 分子式 C9H13N2O2
分子量 181.21200 精确质量  181.09800
PSA  33.42000 LogP  0.57150

基本信息 展开↓

CAS号:
155-97-5
3D弹球模型:
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分子式:
C9H13N2O2
分子量:
181.21200
中文名称:
3-[[(二甲氨基)羰基]氧]-1-甲基吡啶
英文名称:
(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
中文别名:
3-[[(二甲氨基)羰基]氧]-1-甲基吡啶;
(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
英文别名:
(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;
Pyridostigmin;
UNII-19QM69HH21;
3-Dimethylcarbamoyloxy-1-methyl-pyridinium;
Pyridostigmine;
Regonol;
3-(N,N-Dimethylcarbamoyloxy)-1-methyl-pyridinium;
Mestinon-SR;
Pyridostigmine Bromine;
Pyridostigminum
精确分子量/精确质量:
181.09800
极性分子表面积/PSA:
33.42000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
InChI:
The Key: RVOLLAQWKVFTGE-UHFFFAOYSA-N

安全信息展开↓

海关代码:
2933399090

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UU5283000
CHEMICAL NAME :
Pyridinium, 3-hydroxy-1-methyl-, dimethylcarbamate (ester)
CAS REGISTRY NUMBER :
155-97-5
BEILSTEIN REFERENCE NO. :
1428269
LAST UPDATED :
199612
DATA ITEMS CITED :
6
MOLECULAR FORMULA :
C9-H13-N2-O2
MOLECULAR WEIGHT :
181.24
WISWESSER LINE NOTATION :
T6KJ A1 COVN1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2790 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
DCTODJ Drug and Chemical Toxicology. (Marcel Dekker, 270 Madison Ave., New York, NY 10016) V.1- 1977/78- Volume(issue)/page/year: 1,355,1978
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
2700 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FAATDF Fundamental and Applied Toxicology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1981- Volume(issue)/page/year: 1,217,1981
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
3300 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
APTOA6 Acta Pharmacologica et Toxicologica. (Copenhagen, Denmark) V.1-59, 1945-86. For publisher information, see PHTOEH Volume(issue)/page/year: 45,9,1979
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1867 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 33,577,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
53900 ug/kg
TOXIC EFFECTS :
Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - true cholinesterase
REFERENCE :
DCTODJ Drug and Chemical Toxicology. (Marcel Dekker, 270 Madison Ave., New York, NY 10016) V.1- 1977/78- Volume(issue)/page/year: 3,319,1980
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
2800 ug/kg
TOXIC EFFECTS :
Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - true cholinesterase
REFERENCE :
DCTODJ Drug and Chemical Toxicology. (Marcel Dekker, 270 Madison Ave., New York, NY 10016) V.1- 1977/78- Volume(issue)/page/year: 3,319,1980

海关数据查看详细

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展开↓

计算化学数据


1.疏水参数计算参考值(XlogP):0.7

2.氢键供体数量:0

3.氢键受体数量:2

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33.4

7.重原子数量:13

8.表面电荷:1

9.复杂度:183

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

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