2-(pyrrolidin-2-yl)acetic acid

• ChemBase编号: 169939
• 分子式: C6H11NO2
• 平均质量: 129.15704
• 单一同位素质量: 129.0789786
• SMILES: C1CC(NC1)CC(=O)O
• Canonical SMILES: OC(=O)CC1CCCN1
• InChI: InChI=1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)
• InChIKey: ADSALMJPJUKESW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-2-yl)acetic acid
• IUPAC传统名: pyrrolidin-2-ylacetic acid
• 别名: 2-pyrrolidinylacetic acid; 2-Pyrrolidineacetic Acid; (+/-)-Homoproline; 2-(Pyrrolidin-2-yl)acetic acid

登记号

• CAS号: 56879-46-0
• MDL号: MFCD08458431
• PubChem SID: 162264071
• PubChem CID: 123784

理论计算性质

• Acid pKa: 3.8372939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4915314
• LogD (pH = 7.4): -2.483942
• Log P: -2.4840326
• 摩尔折射率: 32.6886 cm^3
• 极化性: 13.120767 Å^3
• 极化表面积: 49.33 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: 95+%

详细说明

Toronto Research Chemicals - H605000

It was isolated from Melampodium divaricatum; a new GABA-uptake inhibitor derived from proline.

参考文献

• Dann, A., et al.: Nature, 186, 1051 (1960)
• Passreiter, C., et al.: Planta Med., 58, 556 (1960)
• Roeder, E., et al.: Pharmazie, 48, 953 (1960)
• Wernery, U., et al.: Fitoterapia, 68, 278 (1960)