1H-Pyrrole-2-aceticacid, 1-methyl-5-(4-methylbenzoyl)-

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

安全信息

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

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

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%

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