2-(3-methyl-5-oxopiperazin-1-yl)acetic acid

• ChemBase编号: 802666
• 分子式: C7H12N2O3
• 平均质量: 172.18178
• 单一同位素质量: 172.08479225
• SMILES: C(C(=O)O)N1CC(NC(=O)C1)C
• Canonical SMILES: CC1CN(CC(=O)O)CC(=O)N1
• InChI: InChI=1S/C7H12N2O3/c1-5-2-9(4-7(11)12)3-6(10)8-5/h5H,2-4H2,1H3,(H,8,10)(H,11,12)
• InChIKey: NRNGKIIQTJJFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-5-oxopiperazin-1-yl)acetic acid
• IUPAC传统名: (3-methyl-5-oxopiperazin-1-yl)acetic acid
• 别名: (3-METHYL-5-OXO-PIPERAZIN-1-YL)-ACETIC ACID

理论计算性质

• Acid pKa: 2.9856105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0090425
• LogD (pH = 7.4): -4.2331157
• Log P: -2.9016178
• 摩尔折射率: 41.326 cm^3
• 极化性: 16.247286 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

产品相关信息

• 纯度: 98%