2-hydroxy-5-(piperazin-1-yl)benzoic acid dihydrobromide

• ChemBase编号: 310245
• 分子式: C11H16Br2N2O3
• 平均质量: 384.06434
• 单一同位素质量: 381.95276638
• SMILES: c1(cc(N2CCNCC2)ccc1O)C(=O)O.Br.Br
• Canonical SMILES: OC(=O)c1cc(ccc1O)N1CCNCC1.Br.Br
• InChI: InChI=1S/C11H14N2O3.2BrH/c14-10-2-1-8(7-9(10)11(15)16)13-5-3-12-4-6-13;;/h1-2,7,12,14H,3-6H2,(H,15,16);2*1H
• InChIKey: OCXWXOVDLJWTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-(piperazin-1-yl)benzoic acid dihydrobromide
• IUPAC传统名: 2-hydroxy-5-(piperazin-1-yl)benzoic acid dihydrobromide
• 别名: 2-hydroxy-5-(1-piperazinyl)benzoic acid dihydrobromide

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.92479825
• LogD (pH = 7.4): -0.9339001
• Log P: -0.9230984
• 摩尔折射率: 60.4791 cm^3
• 极化性: 22.591942 Å^3
• 极化表面积: 72.8 Å^2