기본 정보
- CAS
306936-21-0- 표준 SMILES
CSCCn1c(C(C)(C)C)cc(C(=O)O)c1C- InChIKey
AUUYXQMZFYTWIL-UHFFFAOYSA-N- 분자식
- C13H21NO2S
- 평균 분자량
- 255.38 g/mol
- 단동위원소 질량
- 255.12930009
이름 및 식별자
- 우선 이름
- 5-(1,1-Dimethylethyl)-2-methyl-1-[2-(methylthio)ethyl]-1H-pyrrole-3-carboxylic acid
- IUPAC
- 5-tert-butyl-2-methyl-1-(2-methylsulfanylethyl)pyrrole-3-carboxylic acid
- 영어명
- 5-(tert-butyl)-2-methyl-1-[2-(methylthio)ethyl]-1H-pyrrole-3-carboxylic acid
- 분자식
- C13H21NO2S
- 분자량
- 255.38
이름 및 동의어
306936-21-05-(1,1-Dimethylethyl)-2-methyl-1-(2-(methylthio)ethyl)-1H-pyrrole-3-carboxylic acid5-(1,1-Dimethylethyl)-2-methyl-1-[2-(methylthio)ethyl]-1H-pyrrole-3-carboxylic acidRefChem:2991915-(tert-butyl)-2-methyl-1-[2-(methylthio)ethyl]-1H-pyrrole-3-carboxylic acidDTXSID003708765-(tert-Butyl)-2-methyl-1-(2-(methylthio)ethyl)-1H-pyrrole-3-carboxylic acid1H-Pyrrole-3-carboxylicacid, 5-(1,1-dimethylethyl)-2-methyl-1-[2-(methylthio)ethyl]-1H-Pyrrole-3-carboxylic acid, 5-(1,1-dimethylethyl)-2-methyl-1-[2-(methylthio)ethyl]-Maybridge3_006918HMS1450K105-tert-butyl-2-methyl-1-(2-methylsulfanylethyl)pyrrole-3-carboxylic acid
이름 더 보기
Oprea1_665407MLS000850967CHEMBL1875188HMS2794G12CCG-254828IDI1_018305SMR0004569845-tert-Butyl-2-methyl-1-[2-(methylsulfanyl)ethyl]-1H-pyrrole-3-carboxylic acid
데이터베이스 식별자
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 67.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 275
실험 및 물리화학적 성질
Solubility31.3 [ug/mL] (The mean of the results at pH 7.4)
물리화학적 성질
- 끓는 점
- 395.9 · 395.9±42.0 °C(Predicted)
- 밀도
- 1.09 · 1.09±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 5.94 · 5.94±0.50(Predicted)
화학 및 산업
공급사2 곳
Ryan Scientific, Inc.[email protected]
APOLLO-NMR[email protected]
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…