2-(2-phenylpyrrolidin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 73606
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: N1(c2c(cccn2)C(=O)O)C(c2ccccc2)CCC1
• Canonical SMILES: OC(=O)c1cccnc1N1CCCC1c1ccccc1
• InChI: InChI=1S/C16H16N2O2/c19-16(20)13-8-4-10-17-15(13)18-11-5-9-14(18)12-6-2-1-3-7-12/h1-4,6-8,10,14H,5,9,11H2,(H,19,20)
• InChIKey: PINOXEVUPOYFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylpyrrolidin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(2-phenylpyrrolidin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 2-(2-Phenylpyrrolidin-1-yl)nicotinic acid

Database IDs

• MDL Number: MFCD06245461
• PubChem SID: 162038525
• PubChem CID: 2771783

CALCULATED PROPERTIES

• Acid pKa: 2.4140975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6409146
• LogD (pH = 7.4): 0.752493
• Log P: 1.6864551
• Molar Refractivity: 77.7232 cm^3
• Polarizability: 29.122826 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant