5-fluoro-2-(4-methylpiperazin-1-yl)benzoic acid dihydrochloride

• ChemBase编号: 272819
• 分子式: C12H17Cl2FN2O2
• 平均质量: 311.1799832
• 单一同位素质量: 310.06511137
• SMILES: c1(c(N2CCN(CC2)C)ccc(c1)F)C(=O)O.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1C(=O)O)F.Cl.Cl
• InChI: InChI=1S/C12H15FN2O2.2ClH/c1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12(16)17;;/h2-3,8H,4-7H2,1H3,(H,16,17);2*1H
• InChIKey: AOIYGMMIVXPOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(4-methylpiperazin-1-yl)benzoic acid dihydrochloride
• IUPAC传统名: 5-fluoro-2-(4-methylpiperazin-1-yl)benzoic acid dihydrochloride
• 别名: 5-fluoro-2-(4-methylpiperazin-1-yl)benzoic acid dihydrochloride

登记号

• MDL号: MFCD18380762
• PubChem SID: 164328729
• PubChem CID: 50988370

理论计算性质

• Acid pKa: 3.929985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9455096
• LogD (pH = 7.4): -1.0912035
• Log P: -0.9442895
• 摩尔折射率: 64.0093 cm^3
• 极化性: 23.509535 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 205 - 207°C
• 疏水性(logP): 0.059

产品相关信息

• 纯度: 95%