4-{[3-(hydroxymethyl)phenyl]amino}pyridine-3-sulfonamide

• ChemBase编号: 170903
• 分子式: C12H13N3O3S
• 平均质量: 279.31492
• 单一同位素质量: 279.06776229
• SMILES: c1cc(cc(c1)CO)Nc1c(cncc1)S(=O)(=O)N
• Canonical SMILES: OCc1cccc(c1)Nc1ccncc1S(=O)(=O)N
• InChI: InChI=1S/C12H13N3O3S/c13-19(17,18)12-7-14-5-4-11(12)15-10-3-1-2-9(6-10)8-16/h1-7,16H,8H2,(H,14,15)(H2,13,17,18)
• InChIKey: KOZLTKIXPIBELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(hydroxymethyl)phenyl]amino}pyridine-3-sulfonamide
• IUPAC传统名: 4-{[3-(hydroxymethyl)phenyl]amino}pyridine-3-sulfonamide
• 别名: 4-[(3-Hydroxymethylphenyl)amino]-3-pyridine-sulfonamide

登记号

• PubChem SID: 164226813
• PubChem CID: 71749183

理论计算性质

• Acid pKa: 9.623255
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.012465579
• LogD (pH = 7.4): 0.031587124
• Log P: 0.034180168
• 摩尔折射率: 71.3611 cm^3
• 极化性: 27.92926 Å^3
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - H948315

Intermediate in the preparation of Torsemide metabolites.