2-methyl-2-(4-methylpiperazin-1-yl)propanoic acid dihydrobromide

• ChemBase编号: 284592
• 分子式: C9H20Br2N2O2
• 平均质量: 348.0753
• 单一同位素质量: 345.98915189
• SMILES: N1(C(C(=O)O)(C)C)CCN(CC1)C.Br.Br
• Canonical SMILES: CN1CCN(CC1)C(C(=O)O)(C)C.Br.Br
• InChI: InChI=1S/C9H18N2O2.2BrH/c1-9(2,8(12)13)11-6-4-10(3)5-7-11;;/h4-7H2,1-3H3,(H,12,13);2*1H
• InChIKey: AXVCPVRRPRWFJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(4-methylpiperazin-1-yl)propanoic acid dihydrobromide
• IUPAC传统名: 2-methyl-2-(4-methylpiperazin-1-yl)propanoic acid dihydrobromide
• 别名: 2-methyl-2-(4-methylpiperazin-1-yl)propanoic acid dihydrobromide

登记号

• MDL号: MFCD20502230
• PubChem SID: 180670123
• PubChem CID: 54596071

理论计算性质

• Acid pKa: 1.5871613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2137344
• LogD (pH = 7.4): -2.2139523
• Log P: -2.2123432
• 摩尔折射率: 51.33 cm^3
• 极化性: 20.150518 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

• 疏水性(logP): 1.453

产品相关信息

• 纯度: 95%