4-({[2-(pyridin-4-yl)ethyl]amino}methyl)benzoic acid dihydrochloride

• ChemBase编号: 237615
• 分子式: C15H18Cl2N2O2
• 平均质量: 329.22162
• 单一同位素质量: 328.07453319
• SMILES: C(=O)(c1ccc(cc1)CNCCc1ccncc1)O.Cl.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)CNCCc1ccncc1.Cl.Cl
• InChI: InChI=1S/C15H16N2O2.2ClH/c18-15(19)14-3-1-13(2-4-14)11-17-10-7-12-5-8-16-9-6-12;;/h1-6,8-9,17H,7,10-11H2,(H,18,19);2*1H
• InChIKey: VOXXHWYLGHNRLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(pyridin-4-yl)ethyl]amino}methyl)benzoic acid dihydrochloride
• IUPAC传统名: 4-({[2-(pyridin-4-yl)ethyl]amino}methyl)benzoic acid dihydrochloride
• 别名: 4-({[2-(pyridin-4-yl)ethyl]amino}methyl)benzoic acid dihydrochloride

登记号

• MDL号: MFCD22369979
• PubChem SID: 164293525
• PubChem CID: 71755964

理论计算性质

• Log P: -0.49416435
• 摩尔折射率: 73.7729 cm^3
• 极化性: 28.313572 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.789755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.71189404
• LogD (pH = 7.4): -0.49178895

分子性质

理化性质

• 熔点: 229 - 231°C
• 疏水性(logP): -0.417

产品相关信息

• 纯度: 95%