1-phenylpiperazine-2-carboxylic acid dihydrochloride

• ChemBase编号: 143682
• 分子式: C11H16Cl2N2O2
• 平均质量: 279.16294
• 单一同位素质量: 278.05888312
• SMILES: c1ccc(cc1)N1CCNCC1C(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)C1CNCCN1c1ccccc1.Cl.Cl
• InChI: InChI=1S/C11H14N2O2.2ClH/c14-11(15)10-8-12-6-7-13(10)9-4-2-1-3-5-9;;/h1-5,10,12H,6-8H2,(H,14,15);2*1H
• InChIKey: HJUWELXXBYTIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenylpiperazine-2-carboxylic acid dihydrochloride
• IUPAC传统名: 1-phenylpiperazine-2-carboxylic acid dihydrochloride
• 别名: 1-Phenylpiperazine-2-carboxylic acid dihydrochloride

登记号

• MDL号: MFCD06739045
• PubChem SID: 162237899
• PubChem CID: 53398824

理论计算性质

• Acid pKa: 3.543886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2375114
• LogD (pH = 7.4): -1.2493277
• Log P: -1.2352457
• 摩尔折射率: 57.0719 cm^3
• 极化性: 21.988005 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H16Cl2N2O2

详细说明

Sigma Aldrich - CBR00700

Other Notes
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