2-{4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl}acetic acid dihydrochloride

• ChemBase编号: 270450
• 分子式: C13H18BrCl2FN2O2
• 平均质量: 404.1026232
• 单一同位素质量: 401.99127341
• SMILES: c1(c(cc(cc1)Br)F)CN1CCN(CC(=O)O)CC1.Cl.Cl
• Canonical SMILES: OC(=O)CN1CCN(CC1)Cc1ccc(cc1F)Br.Cl.Cl
• InChI: InChI=1S/C13H16BrFN2O2.2ClH/c14-11-2-1-10(12(15)7-11)8-16-3-5-17(6-4-16)9-13(18)19;;/h1-2,7H,3-6,8-9H2,(H,18,19);2*1H
• InChIKey: UISGSXSFVHMEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl}acetic acid dihydrochloride
• IUPAC传统名: {4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl}acetic acid dihydrochloride
• 别名: 2-{4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl}acetic acid dihydrochloride

登记号

• MDL号: MFCD17480390
• PubChem SID: 164326360
• PubChem CID: 50988444

理论计算性质

• Acid pKa: 1.6554883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5736225
• LogD (pH = 7.4): -0.6022342
• Log P: -0.5734782
• 摩尔折射率: 74.5746 cm^3
• 极化性: 28.636137 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 252 - 254°C
• 疏水性(logP): 1.32

产品相关信息

• 纯度: 95%