3-(2-hydroxyethyl)piperazin-2-one

• ChemBase编号: 143969
• 分子式: C6H12N2O2
• 平均质量: 144.17168
• 单一同位素质量: 144.08987763
• SMILES: C1CNC(=O)C(N1)CCO
• Canonical SMILES: OCCC1NCCNC1=O
• InChI: InChI=1S/C6H12N2O2/c9-4-1-5-6(10)8-3-2-7-5/h5,7,9H,1-4H2,(H,8,10)
• InChIKey: BPSUTPWFOVDISE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)piperazin-2-one
• IUPAC传统名: 3-(2-hydroxyethyl)piperazin-2-one
• 别名: 3-(2-Hydroxyethyl)piperazin-2-one; 3-(2-hydroxyethyl)piperazin-2-one

登记号

• CAS号: 936940-62-4
• MDL号: MFCD09035434
• PubChem SID: 162238186
• PubChem CID: 23008991

理论计算性质

• Acid pKa: 14.268832
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.2007227
• LogD (pH = 7.4): -1.9844215
• Log P: -1.8878727
• 摩尔折射率: 36.4309 cm^3
• 极化性: 14.451455 Å^3
• 极化表面积: 61.36 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): C6H12N2O2

详细说明

Sigma Aldrich - CBR00279

Other Notes
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