4-(pyridine-4-amido)benzoic acid

• ChemBase ID: 256164
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H10N2O3/c16-12(9-5-7-14-8-6-9)15-11-3-1-10(2-4-11)13(17)18/h1-8H,(H,15,16)(H,17,18)
• InChIKey: SFDOUCZRVOYGNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridine-4-amido)benzoic acid
• IUPAC Traditional name: 4-(pyridine-4-amido)benzoic acid
• Synonyms: 4-(isonicotinoylamino)benzoic acid

Database IDs

• MDL Number: MFCD00690329
• PubChem SID: 164312074
• PubChem CID: 4427978

CALCULATED PROPERTIES

• Acid pKa: 4.1595726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1425973
• LogD (pH = 7.4): -1.5591291
• Log P: 1.4079845
• Molar Refractivity: 66.6908 cm^3
• Polarizability: 24.38647 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.667

Product Information

• Purity: 95%