5-[(4-hydroxyphenyl)methyl]pyridine-2-carboxylic acid

• ChemBase ID: 128917
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1cc(ccc1Cc1cnc(cc1)C(=O)O)O
• Canonical SMILES: Oc1ccc(cc1)Cc1ccc(nc1)C(=O)O
• InChI: InChI=1S/C13H11NO3/c15-11-4-1-9(2-5-11)7-10-3-6-12(13(16)17)14-8-10/h1-6,8,15H,7H2,(H,16,17)
• InChIKey: SJBFZHNCSGBLEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-hydroxyphenyl)methyl]pyridine-2-carboxylic acid
• IUPAC Traditional name: phenopicolinic acid
• Synonyms: Phenopicolinic acid

Database IDs

• CAS Number: 56153-30-1
• PubChem SID: 162223219
• PubChem CID: 3043792
• Wikipedia Title: Phenopicolinic_acid

CALCULATED PROPERTIES

• Acid pKa: 1.098118
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86726725
• LogD (pH = 7.4): -0.4536818
• Log P: 1.0691769
• Molar Refractivity: 62.5034 cm^3
• Polarizability: 23.731277 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true