2-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoic acid hydrochloride

• ChemBase编号: 14900
• 分子式: C9H17ClN2O3
• 平均质量: 236.69588
• 单一同位素质量: 236.09277009
• SMILES: N1(C(C(=O)NCC1)(C)C)C(C(=O)O)C.Cl
• Canonical SMILES: OC(=O)C(N1CCNC(=O)C1(C)C)C.Cl
• InChI: InChI=1S/C9H16N2O3.ClH/c1-6(7(12)13)11-5-4-10-8(14)9(11,2)3;/h6H,4-5H2,1-3H3,(H,10,14)(H,12,13);1H
• InChIKey: AHOVJQIWYRSEGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoic acid hydrochloride
• IUPAC传统名: 2-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoic acid hydrochloride
• 别名: 2-(2,2-Dimethyl-3-oxo-piperazin-1-yl)-propionic acid hydrochloride

登记号

• MDL号: MFCD06800616
• PubChem SID: 160978207
• PubChem CID: 45074901

理论计算性质

• Acid pKa: 3.1840868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1373909
• LogD (pH = 7.4): -2.973486
• Log P: -2.1118493
• 摩尔折射率: 50.6083 cm^3
• 极化性: 19.891874 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false