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

• ChemBase ID: 176647
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(pyrrolidin-1-yl)acetic acid
• IUPAC Traditional name: phenyl(pyrrolidin-1-yl)acetic acid
• Synonyms: Phenylpyrrolidin-1-ylacetic Acid; α-Phenyl-1-pyrrolidineacetic Acid; 2-phenyl-2-(pyrrolidin-1-yl)acetic acid

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 1.6447494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.72017455
• LogD (pH = 7.4): -0.72077215
• Log P: -0.72015804
• Molar Refractivity: 57.9716 cm^3
• Polarizability: 22.67863 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.061

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - P336760

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

REFERENCES

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