4-({5-[(4-carboxyphenyl)amino]pentyl}amino)benzoic acid

• ChemBase编号: 176289
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1c(ccc(c1)NCCCCCNc1ccc(cc1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)NCCCCCNc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c22-18(23)14-4-8-16(9-5-14)20-12-2-1-3-13-21-17-10-6-15(7-11-17)19(24)25/h4-11,20-21H,1-3,12-13H2,(H,22,23)(H,24,25)
• InChIKey: AFESDWYVUOFGGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(4-carboxyphenyl)amino]pentyl}amino)benzoic acid
• IUPAC传统名: 4-({5-[(4-carboxyphenyl)amino]pentyl}amino)benzoic acid
• 别名: 4,4’-(1,5-Pentanediyldiimino)bisbenzoic Acid; 4,4'-(1,5-Pentanediyldiimino)dibenzoic Acid

登记号

• CAS号: 1081849-97-9
• PubChem SID: 164232199
• PubChem CID: 53434977

理论计算性质

• 摩尔折射率: 99.158 cm^3
• 极化性: 36.070618 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 3.583683
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.3436214
• LogD (pH = 7.4): -2.1714041
• Log P: 2.564848

详细说明

Toronto Research Chemicals - P232500

Used in the synthesis of a new class of macrocyclic lithium ion-selective diamides.