托麦汀; 2-[1-甲基-5-(4-甲基苯甲酰)吡咯-2-基]乙酸
- 中文名称：
- 托麦汀; 2-[1-甲基-5-(4-甲基苯甲酰)吡咯-2-基]乙酸
- 中文别名：
- 托麦汀;
2-[1-甲基-5-(4-甲基苯甲酰)吡咯-2-基]乙酸;
托美汀
- 英文名称：
- 1H-Pyrrole-2-aceticacid, 1-methyl-5-(4-methylbenzoyl)-
- 英文别名：
- tolmetin;
2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid;
Tolectin;
Tolmetine [INN-French];
[3H]-Tolmetin;
1-methyl-5-(4-methylbenzoyl)pyrrol-2-acetic acid;
1-Methyl-5-p-toluoylpyrrole-2-acetic acid;
Tolmetina [DCIT];
Tolmetino;
Tolmetinum;
2-(1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)acetic acid;
1-methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetic acid;
Tolmetina;
5-(p-toluoyl)-1-methylpyrrole-2-acetic acid;
5-(4-methylbenzoyl)-1-methyl-pyrrol-2-ylacetic acid;
Tolmetine
- CAS No.：
- 26171-23-3
- 分 子 式：
-
C15H15NO3
- 分 子 量：
- 257.29
- 精确分子量：
- 257.10500
- PSA：
- 59.30000
- EINECS：
- 247-497-2
- InChI：
- InChI=1/C14H13NO3/c1-9-3-5-10(6-4-9)13(16)11-7-8-12(14(17)18)15(11)2/h3-8H,1-2H3,(H,17,18)3
- 分子结构式：
-
- SDS：
- 查看
托麦汀; 2-[1-甲基-5-(4-甲基苯甲酰)吡咯-2-基]乙酸 物化性质
- 外观与性状：
- 灰白色结晶粉末
- 密度：
- 1.18 g/cm3
- 熔点：
- 156ºC
- 沸点：
- 483.2ºC at 760 mmHg
- 闪点：
- 246ºC
- 水溶解性：
- 222 mg/L
- 折射率：
- 1.589
- 蒸汽压：
- 7.77E-10mmHg at 25°C
托麦汀; 2-[1-甲基-5-(4-甲基苯甲酰)吡咯-2-基]乙酸 安全信息
托麦汀; 2-[1-甲基-5-(4-甲基苯甲酰)吡咯-2-基]乙酸 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- UX9287000
- CHEMICAL NAME :
- Pyrrole-2-acetic acid, 1-methyl-5-p-toluoyl-
- CAS REGISTRY NUMBER :
- 26171-23-3
- BEILSTEIN REFERENCE NO. :
- 0485305
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 10
- MOLECULAR FORMULA :
- C15-H15-N-O3
- MOLECULAR WEIGHT :
- 257.31
- WISWESSER LINE NOTATION :
- T5NJ A1 BVR D1& E1VQ
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 :
- 293 mg/kg
- TOXIC EFFECTS :
- Gastrointestinal - ulceration or bleeding from stomach
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag,
Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951-
Volume(issue)/page/year: 25,1526,1975
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Rectal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 744 mg/kg
- TOXIC EFFECTS :
- Biochemical - Metabolism (Intermediary) - effect on inflammation or
mediation of inflammation
- REFERENCE :
- AFTOD7 Archivos de Farmacologia y Toxicologia. (Universidad Complutense,
Facultad de Medicina, Departamento Coordinado de Farmacologia, Ciudad
Universitaria, Madrid 3, Spain) V.1- 1975- Volume(issue)/page/year:
5,257,1979
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 914 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia,
Italy) V.8-43 1953-88 For publisher information, see FRMCE8
Volume(issue)/page/year: 38,90,1983
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 600 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia,
Italy) V.8-43 1953-88 For publisher information, see FRMCE8
Volume(issue)/page/year: 38,90,1983
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 680 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho
Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970-
Volume(issue)/page/year: 8,45,1977
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1107 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- YHTPAD Yaoxue Tongbao. Bulletin of Pharmacology. (China International Book
Trading Corp., POB 2820, Beijing, Peop. Rep. China) V.13-23, 1978-88. For
publisher information, see ZYZAEU. Volume(issue)/page/year: 19,460,1984
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - species unspecified
- DOSE/DURATION :
- 300 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- IJMRAQ Indian Journal of Medical Research. (Indian Council of Medical
Research, Ansari Nagar, New Delhi 110 029, India) V.1- 1913-
Volume(issue)/page/year: 81,621,1985
** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 200 mg/kg/4D-I
- TOXIC EFFECTS :
- Gastrointestinal - ulceration or bleeding from stomach
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E.
First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year:
52,454,1980
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - guinea pig
- DOSE/DURATION :
- 1680 mg/kg/8W-I
- TOXIC EFFECTS :
- Brain and Coverings - other degenerative changes
Liver - other changes
Nutritional and Gross Metabolic - changes in metals, not otherwise specified
- REFERENCE :
- TOLED5 Toxicology Letters. (Elsevier Science Pub. B.V., POB 211, 1000 AE
Amsterdam, Netherlands) V.1- 1977- Volume(issue)/page/year:
(Suppl),245,1992
** REPRODUCTIVE DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 20600 ug/kg
- SEX/DURATION :
- female 21 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - cardiovascular
(circulatory) system
- REFERENCE :
- TJADAB Teratology, The International Journal of Abnormal Development. (Alan
R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968-
Volume(issue)/page/year: 30(1),25A,1984
托麦汀; 2-[1-甲基-5-(4-甲基苯甲酰)吡咯-2-基]乙酸 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%
托麦汀; 2-[1-甲基-5-(4-甲基苯甲酰)吡咯-2-基]乙酸 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:4
5.互变异构体数量:15
6.拓扑分子极性表面积:59.3
7.重原子数量:19
8.表面电荷:0
9.复杂度:347
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
托麦汀; 2-[1-甲基-5-(4-甲基苯甲酰)吡咯-2-基]乙酸 上游产品
托麦汀; 2-[1-甲基-5-(4-甲基苯甲酰)吡咯-2-基]乙酸 下游产品
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