3-(3-carbamoyl-1,4-dihydropyridin-1-yl)propane-1-sulfonic acid

• ChemBase编号: 155632
• 分子式: C9H14N2O4S
• 平均质量: 246.28346
• 单一同位素质量: 246.06742794
• SMILES: C1C=CN(C=C1C(=O)N)CCCS(=O)(=O)O
• Canonical SMILES: NC(=O)C1=CN(C=CC1)CCCS(=O)(=O)O
• InChI: InChI=1S/C9H14N2O4S/c10-9(12)8-3-1-4-11(7-8)5-2-6-16(13,14)15/h1,4,7H,2-3,5-6H2,(H2,10,12)(H,13,14,15)
• InChIKey: LORJBJKPEAYGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-carbamoyl-1,4-dihydropyridin-1-yl)propane-1-sulfonic acid
• IUPAC传统名: 3-(3-carbamoyl-4H-pyridin-1-yl)propane-1-sulfonic acid
• 别名: 1-(3-Sulfonatopropyl)-3-carbamoyl-1,4-dihydropyridine

登记号

• MDL号: MFCD03453005
• PubChem SID: 162249770
• PubChem CID: 15549636

理论计算性质

• Acid pKa: -0.961187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7827528
• LogD (pH = 7.4): -3.4708471
• Log P: -2.7052777
• 摩尔折射率: 59.6894 cm^3
• 极化性: 23.184692 Å^3
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥85% (TLC)
• Empirical Formula (Hill Notation): C9H13N2NaO4S

详细说明

Sigma Aldrich - S0190

Analysis Note
May contain up to 15% (w/w) 1,6-dihydropyridine isomer
Biochem/physiol Actions
Enzyme-specific substrate for use with NAD(P)H quinone oxidoreductase 2 (NQO2). Activates the enzyme extracellularly, reported as a cofactor for a number of enzymes.