4-methoxy-3-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzoic acid hydrochloride

• ChemBase编号: 264138
• 分子式: C14H21ClN2O5S
• 平均质量: 364.84494
• 单一同位素质量: 364.08597046
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)NCCN1CCCC1.Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCCN1CCCC1)C(=O)O.Cl
• InChI: InChI=1S/C14H20N2O5S.ClH/c1-21-12-5-4-11(14(17)18)10-13(12)22(19,20)15-6-9-16-7-2-3-8-16;/h4-5,10,15H,2-3,6-9H2,1H3,(H,17,18);1H
• InChIKey: SZFYPMRKEFOJDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzoic acid hydrochloride
• IUPAC传统名: 4-methoxy-3-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzoic acid hydrochloride
• 别名: 4-methoxy-3-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzoic acid hydrochloride

登记号

• MDL号: MFCD13196257
• PubChem SID: 164320048
• PubChem CID: 45425040

理论计算性质

• Acid pKa: 3.9669127
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9321717
• LogD (pH = 7.4): -2.1500664
• Log P: -1.9339129
• 摩尔折射率: 82.3921 cm^3
• 极化性: 32.38081 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 229 - 231°C
• 疏水性(logP): -0.486

产品相关信息

• 纯度: 95%