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

• ChemBase编号: 271035
• 分子式: C14H21ClN2O4S
• 平均质量: 348.84554
• 单一同位素质量: 348.09105584
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)NCCCN1CCCC1.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)NCCCN1CCCC1.Cl
• InChI: InChI=1S/C14H20N2O4S.ClH/c17-14(18)12-4-6-13(7-5-12)21(19,20)15-8-3-11-16-9-1-2-10-16;/h4-7,15H,1-3,8-11H2,(H,17,18);1H
• InChIKey: PBNMKOFJDWJOCK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD17977055
• PubChem SID: 164326945
• PubChem CID: 45292364

理论计算性质

• Acid pKa: 3.5114555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7870754
• LogD (pH = 7.4): -1.8154684
• Log P: -1.785487
• 摩尔折射率: 80.7943 cm^3
• 极化性: 31.661983 Å^3
• 极化表面积: 86.71 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: 179 - 181°C
• 疏水性(logP): 0.112

产品相关信息

• 纯度: 95%