3-[3-(hydroxymethyl)phenyl]pyridine-4-carboxylic acid

• ChemBase ID: 290854
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: O=C(O)c1ccncc1c1cccc(CO)c1
• Canonical SMILES: OCc1cccc(c1)c1cnccc1C(=O)O
• InChI: InChI=1S/C13H11NO3/c15-8-9-2-1-3-10(6-9)12-7-14-5-4-11(12)13(16)17/h1-7,15H,8H2,(H,16,17)
• InChIKey: YTODBIIMKRCNKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(hydroxymethyl)phenyl]pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-[3-(hydroxymethyl)phenyl]pyridine-4-carboxylic acid
• Synonyms: 3-(3-(Hydroxymethyl)phenyl)isonicotinic acid

Database IDs

• CAS Number: 1261991-78-9
• PubChem SID: 180676385
• PubChem CID: 53222738

CALCULATED PROPERTIES

• Acid pKa: 3.6466284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.63786316
• LogD (pH = 7.4): -2.062182
• Log P: 1.0820117
• Molar Refractivity: 63.1094 cm^3
• Polarizability: 25.1606 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%