1H-피롤-3-카르복실산,5-(2-플루오로페닐)-,에틸에스테르

Ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate

HCID 66924698

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 881674-06-2
표준 SMILES: CCOC(=O)c1c[nH]c(-c2ccccc2F)c1
InChIKey: KXQMTNMMOMBDLC-UHFFFAOYSA-N
분자식: C13H12FNO2
평균 분자량: 233.24 g/mol
단동위원소 질량: 233.08520679

이름 및 식별자

우선 이름: Ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate
IUPAC: ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate
현지명: 1H-피롤-3-카르복실산,5-(2-플루오로페닐)-,에틸에스테르
영어명: 1H-Pyrrole-3-carboxylic acid, 5-(2-fluorophenyl)-, ethyl ester
분자식: C13H12FNO2
분자량: 233.24

이름 및 동의어

Ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate881674-06-2T5E449BZ58RefChem:10849671H-Pyrrole-3-carboxylic acid, 5-(2-fluorophenyl)-, ethyl esterMFCD11875840Vonoprazan Impurity 1875-(2-Fluorophenyl)-1H-pyrrole-3-carboxylic acid ethyl esterVonoprazan-066TAK438 Intermediate 8SCHEMBL1156246SCHEMBL30267515

이름 더 보기

1H-피롤-3-카르복실산,5-(2-플루오로페닐)-,에틸에스테르TAK438 Impurity 187TAK438 Impurity 172TAK438 Intermediate 81H-Pyrrole-3-carboxylic acid, 5-(2-fluorophenyl)-, ethyl est...

KXQMTNMMOMBDLC-UHFFFAOYSA-NSB18160SY346769DB-124900E72628Ethyl5-(2-fluorophenyl)-1H-pyrrole-3-carboxylateethyl 5-(2-fluorophenyl)-1-h-pyrrole-3-carboxylate5-(2-Fluorophenyl)-1H-pyrrole-3-carboxylic acid ethyl

데이터베이스 식별자

CAS: 881674-06-2
PubChem CID: 66924698
UNII: T5E449BZ58

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 42.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 272

물리화학적 성질

끓는 점: 424.7 · 424.7±35.0 °C(Predicted)
밀도: 1.217 · 1.217±0.06 g/cm3 (20 ºC 760 Torr)
산도 계수 (pKa): 14.68 · 14.68±0.50(Predicted)
InChI: InChI=1S/C13H12FNO2/c1-2-17-13(16)9-7-12(15-8-9)10-5-3-4-6-11(10)14/h3-8,15H,2H2,1H3
InChIKey: KXQMTNMMOMBDLC-UHFFFAOYSA-N
SMILES: N1C(C2=CC=CC=C2F)=CC(C(OCC)=O)=C1