2-(3-methylphenyl)-2-(piperazin-1-yl)acetic acid dihydrochloride

• ChemBase编号: 274146
• 分子式: C13H20Cl2N2O2
• 平均质量: 307.2161
• 单一同位素质量: 306.09018325
• SMILES: c1(C(N2CCNCC2)C(=O)O)cc(ccc1)C.Cl.Cl
• Canonical SMILES: OC(=O)C(c1cccc(c1)C)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H18N2O2.2ClH/c1-10-3-2-4-11(9-10)12(13(16)17)15-7-5-14-6-8-15;;/h2-4,9,12,14H,5-8H2,1H3,(H,16,17);2*1H
• InChIKey: KGOPEJAFHAITJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-2-(piperazin-1-yl)acetic acid dihydrochloride
• IUPAC传统名: (3-methylphenyl)(piperazin-1-yl)acetic acid dihydrochloride
• 别名: 2-(3-methylphenyl)-2-(piperazin-1-yl)acetic acid dihydrochloride

登记号

• MDL号: MFCD18838739
• PubChem SID: 164330056
• PubChem CID: 54593041

理论计算性质

• Acid pKa: 1.7107995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2078072
• LogD (pH = 7.4): -1.0190889
• Log P: -1.0221691
• 摩尔折射率: 66.2272 cm^3
• 极化性: 25.97003 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 242 - 244°C
• 疏水性(logP): 0.431

产品相关信息

• 纯度: 95%