5-oxo-1-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 90953
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: N1(c2cccnc2)C(=O)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1cccnc1
• InChI: InChI=1S/C10H10N2O3/c13-9-4-7(10(14)15)6-12(9)8-2-1-3-11-5-8/h1-3,5,7H,4,6H2,(H,14,15)
• InChIKey: VQZITHBEHRFCSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: 3-(4-Carboxy-2-oxopyrrolidin-1-yl)pyridine; 4-Carboxy-2-oxo-1-(pyridin-3-yl)pyrrolidine; 5-Oxo-1-(pyridin-3-yl)pyrrolidine-3-carboxylic acid 97%; 5-oxo-1-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 914637-52-8
• MDL Number: MFCD07364771
• PubChem SID: 162077657
• PubChem CID: 4777968

CALCULATED PROPERTIES

• Acid pKa: 3.54902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3152776
• LogD (pH = 7.4): -3.8234227
• Log P: -1.3744347
• Molar Refractivity: 50.8612 cm^3
• Polarizability: 19.695179 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-177°C
• Hydrophobicity(logP): 0.224

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%