기본 정보
- CAS
1242471-40-4- 표준 SMILES
CC1=NN(c2ccccc2)C(=O)C1C(C)(CO)S(=O)(=O)O- InChIKey
WCLOHCKSKIDBJY-UHFFFAOYSA-N- 분자식
- C13H16N2O5S
- 평균 분자량
- 312.34 g/mol
- 단동위원소 질량
- 312.07799279
이름 및 식별자
- 우선 이름
- 1-Hydroxy-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)propane-2-sulfonic acid
- IUPAC
- 1-hydroxy-2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)propane-2-sulfonic acid
- 영어명
- 4,5-dihydro-a-(hydroxyMethyl)-a,3-diMethyl-5-oxo-1-phenyl-1H-Pyrazole-4-Methanesulfonic acid
- 분자식
- C13H16N2O5S
- 분자량
- 312.34
이름 및 동의어
1242471-40-44,5-Dihydro-alpha-(hydroxymethyl)-alpha,3-dimethyl-5-oxo-1-phenyl-1H-pyrazole-4-methanesulfonic acidEdaravone Impurity 241-Hydroxy-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)propane-2-sulfonic acid1-hydroxy-2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)propane-2-sulfonic acidSCHEMBL41985041AC-300111-Hydroxy-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)propane-2-sulfonicacid4,5-Dihydro-a-(hydroxymethyl)-a,3-dimethyl-5-oxo-1-phenyl-1H-pyrazole-4-methanesulfonic acidEdaravone-5Edaravone Imp GEdaravone Impurities1
이름 더 보기
Edaravone Impurities549Edaravone Impurities550Edaravone Hydroxymethyl Impurity1-hydroxy-2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid1H-Pyrazole-4-methanesulfonic acid, 4,5-dihydro-α-(hydroxymethyl)-α,3-dimethyl-5-oxo-1-phenyl-
데이터베이스 식별자
- CAS
1242471-40-4- PubChem CID
- 46940047
물성
구조 계산 물성
- XLogP
- -0.2
- 극성 표면적
- 116 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 547
물리화학적 성질
- 밀도
- 1.44 · 1.44±0.1 g/cm3 (20 ºC 760 Torr)
- 산도 계수 (pKa)
- 0.28 · 0.28±0.50(Predicted)
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