Methyl 1-methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetate

HCID 118468

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 33369-52-7
표준 SMILES: COC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C
InChIKey: SIXINSDWVSIFEY-UHFFFAOYSA-N
분자식: C16H17NO3
평균 분자량: 271.31 g/mol
단동위원소 질량: 271.1208434

이름 및 식별자

우선 이름: Methyl 1-methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetate
IUPAC: methyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
영어명: methyl 1-methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetate
분자식: C16H17NO3
분자량: 271.31

이름 및 동의어

33369-52-7Methyl 1-methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetateEINECS 251-480-5DTXSID50186989RefChem:812755DTXCID40109480251-480-5Tolmetin methyl estermethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetateMethyl 2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)acetatemethyl 2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate1H-Pyrrole-2-acetic acid, 1-methyl-5-(4-methylbenzoyl)-, methyl ester

이름 더 보기

MethylTolmetinTormetin methyl esterSIXINSDWVSIFEY-UHFFFAOYSA-Nmethyl 1-methyl-5-(4-methylbenzoyl)METHYL 1-METHYL-5-(P-TOLUOYL)-2-PYRROLYLACETATmethyl2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate1-Methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetic acid methyl ester

Tolmetin Impurity 6BBY6FVJ9SKSCHEMBL3999226AKOS027326928AC-31746NS00029476methyl 1-methyl-5-(p-toluoyl)- pyrrole-2-acetatemethyl 1-methyl-5-(4-methylbenzoyl)pyrrole-2-acetate

데이터베이스 식별자

CAS: 33369-52-7
PubChem CID: 118468
DTXSID: DTXSID50186989
UNII: BBY6FVJ9SK
EC Number: 251-480-5
Nikkaji: J308.477I

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 48.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 20
형식 전하: 0
복잡도: 361

물리화학적 성질

끓는 점: 427.6 · 427.6±40.0 °C(Predicted)
밀도: 1.11 · 1.11
산도 계수 (pKa): -8 · -8.00±0.70(Predicted)
InChI: InChI=1S/C16H17NO3/c1-11-4-6-12(7-5-11)16(19)14-9-8-13(17(14)2)10-15(18)20-3/h4-9H,10H2,1-3H3
InChIKey: SIXINSDWVSIFEY-UHFFFAOYSA-N
SMILES: N1(C)C(C(=O)C2=CC=C(C)C=C2)=CC=C1CC(OC)=O