Methyl 4-(methanesulfonyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylate
기본 정보
- CAS
175201-75-9- 표준 SMILES
COC(=O)c1scc(S(C)(=O)=O)c1-n1cccc1- InChIKey
TVNYYCVLLAIJTP-UHFFFAOYSA-N- 분자식
- C11H11NO4S2
- 평균 분자량
- 285.3 g/mol
- 단동위원소 질량
- 285.01295018
이름 및 식별자
- 우선 이름
- Methyl 4-(methanesulfonyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylate
- IUPAC
- methyl 4-methylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylate
- 영어명
- Methyl 4-(methylsulfonyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylate
- 분자식
- C11H11NO4S2
- 분자량
- 285.34
이름 및 동의어
175201-75-9DTXSID30381011Methyl 4-(methanesulfonyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylateRefChem:355468DTXCID60332036methyl 4-(methylsulfonyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylatemethyl 4-methylsulfonyl-3-pyrrol-1-ylthiophene-2-carboxylateMFCD000679352-Thiophenecarboxylicacid, 4-(methylsulfonyl)-3-(1H-pyrrol-1-yl)-, methyl estermethyl 4-methanesulfonyl-3-(1H-pyrrol-1-yl)thiophene-2-carboxylateMaybridge1_004682MLS000859178
이름 더 보기
BUTTPARK 33\04-60TVNYYCVLLAIJTP-UHFFFAOYSA-NMETHYL 4-METHYLSULFONYL-3-(PYRROLO)THIOPHENE-2-CARBOXYLATEMETHYL 4-(METHYLSULPHONYL)-3-PYRROL-1-YLTHIOPHENE-2-CARBOXYLATEmethyl 4-(methylsulfonyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylMETHYL 4-(METHYLSULPHONYL)-3-(1H-PYRROL-1-YL)THIOPHENE-2-CARBOXYLATE2-Thiophenecarboxylic acid, 4-(methylsulfonyl)-3-(1H-pyrrol-1-yl)-, methyl ester
CHEMBL1715922HMS554M18HMS2792N18AKOS015908682METHYL4-(METHYLSULFONYL)-3-(1H-PYRROL-1-YL)THIOPHENE-2-CARBOXYLATECCG-251952SDCCGMLS-0066133.P001SMR000459357
데이터베이스 식별자
- CAS
175201-75-9- PubChem CID
- 2778579
- DTXSID
DTXSID30381011- ChEMBL
CHEMBL1715922
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 102 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 18
- 형식 전하
- 0
- 복잡도
- 411
실험 및 물리화학적 성질
Solubility35.2 [ug/mL] (The mean of the results at pH 7.4)
물리화학적 성질
- 녹는점
- 123.5 °C · 123.5 °C
- 끓는 점
- 516.446 · 516.446±50.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.424 · 1.424±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- -5.925 · -5.925±0.70(predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- risk_code
- 36
- hazard_code
- Xi
- safety_code
- 26
- 위험 참고 사항
- Harmful
관련 반응
0건
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