4-[(3-methylphenyl)amino]pyridine-3-sulfonamide

• ChemBase编号: 173959
• 分子式: C12H13N3O2S
• 平均质量: 263.31552
• 单一同位素质量: 263.07284767
• SMILES: c1(cccc(c1)Nc1ccncc1S(=O)(=O)N)C
• Canonical SMILES: Cc1cccc(c1)Nc1ccncc1S(=O)(=O)N
• InChI: InChI=1S/C12H13N3O2S/c1-9-3-2-4-10(7-9)15-11-5-6-14-8-12(11)18(13,16)17/h2-8H,1H3,(H,14,15)(H2,13,16,17)
• InChIKey: ZXPCUGWAKUIOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylphenyl)amino]pyridine-3-sulfonamide
• IUPAC传统名: 4-[(3-methylphenyl)amino]pyridine-3-sulfonamide
• 别名: 3-Sulfonamido-4-(3-methylanilino)pyridine; BM 960102; 4-[(3-Methylphenyl)amino]-3-pyridinesulfonamide; 4-(3'-Methylphenyl)amino-3-pyridinesulfonamide

登记号

• CAS号: 72811-73-5
• PubChem SID: 164229869
• PubChem CID: 819349

理论计算性质

• Acid pKa: 9.623397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2931976
• LogD (pH = 7.4): 1.3123585
• Log P: 1.3149513
• 摩尔折射率: 69.5864 cm^3
• 极化性: 27.21085 Å^3
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: 162-164°C

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 97%; 98%

详细说明

Toronto Research Chemicals - M320675

Torasemide intermediate.

参考文献

• Masereel, B., et al.: J. Med. Chem., 41, 3239 (1995)
• Masereel, B., et al.: Eur., J. Med. Chem., 30, 343 (1995)