5-(3-carbamoylphenyl)pyridine-2-carboxylic acid

• ChemBase ID: 291005
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: O=C(O)c1ncc(c2cccc(C(=O)N)c2)cc1
• Canonical SMILES: NC(=O)c1cccc(c1)c1ccc(nc1)C(=O)O
• InChI: InChI=1S/C13H10N2O3/c14-12(16)9-3-1-2-8(6-9)10-4-5-11(13(17)18)15-7-10/h1-7H,(H2,14,16)(H,17,18)
• InChIKey: VBYWEEHDAOXFSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-carbamoylphenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-(3-carbamoylphenyl)pyridine-2-carboxylic acid
• Synonyms: 5-(3-Carbamoylphenyl)picolinic acid

Database IDs

• CAS Number: 1261912-75-7
• PubChem SID: 180676536
• PubChem CID: 53223160

CALCULATED PROPERTIES

• Acid pKa: 1.053319
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.49365023
• LogD (pH = 7.4): -1.9520279
• Log P: 0.084420316
• Molar Refractivity: 64.9999 cm^3
• Polarizability: 25.54049 Å^3
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%