4-({[3-(dimethylamino)propyl](methyl)amino}methyl)benzoic acid dihydrochloride

• ChemBase编号: 810391
• 分子式: C14H24Cl2N2O2
• 平均质量: 323.25856
• 单一同位素质量: 322.12148338
• SMILES: Cl.Cl.c1(C(=O)O)ccc(cc1)CN(C)CCCN(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)O)CCCN(C)C.Cl.Cl
• InChI: InChI=1S/C14H22N2O2.2ClH/c1-15(2)9-4-10-16(3)11-12-5-7-13(8-6-12)14(17)18;;/h5-8H,4,9-11H2,1-3H3,(H,17,18);2*1H
• InChIKey: IIURKQAZGLGLNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-(dimethylamino)propyl](methyl)amino}methyl)benzoic acid dihydrochloride
• IUPAC传统名: 4-({[3-(dimethylamino)propyl](methyl)amino}methyl)benzoic acid dihydrochloride
• 别名: 4-([(3-DIMETHYLAMINO-PROPYL)-METHYL-AMINO]-METHYL)-BENZOIC ACID DIHYDROCHLORIDE

理论计算性质

• Acid pKa: 3.6328363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9277682
• LogD (pH = 7.4): -1.3558046
• Log P: -1.132386
• 摩尔折射率: 74.7414 cm^3
• 极化性: 28.59122 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%