2-phenyl-2-(pyrrolidin-1-yl)acetic acid

• ChemBase编号: 176647
• 分子式: C12H15NO2
• 平均质量: 205.253
• 单一同位素质量: 205.11027873
• SMILES: C1CCN(C1)C(c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccccc1)N1CCCC1
• InChI: InChI=1S/C12H15NO2/c14-12(15)11(13-8-4-5-9-13)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H,14,15)
• InChIKey: HYOZIYFGQLGJFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-2-(pyrrolidin-1-yl)acetic acid
• IUPAC传统名: phenyl(pyrrolidin-1-yl)acetic acid
• 别名: Phenylpyrrolidin-1-ylacetic Acid; α-Phenyl-1-pyrrolidineacetic Acid; 2-phenyl-2-(pyrrolidin-1-yl)acetic acid

登记号

• CAS号: 100390-48-5
• MDL号: MFCD05237231
• PubChem SID: 164232557
• PubChem CID: 646078

理论计算性质

• Acid pKa: 1.6447494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72017455
• LogD (pH = 7.4): -0.72077215
• Log P: -0.72015804
• 摩尔折射率: 57.9716 cm^3
• 极化性: 22.67863 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.061

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - P336760

A N-pyrrolyl derivative acid which possess analgesic and plaque antiaggregating properties.

参考文献

• Negro, A., et al.: J. Liquid Chromatogr., 10, 2789 (1987)