2-(hydroxymethyl)pyridine-4-carboxylic acid

• ChemBase ID: 292510
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: O=C(O)c1ccnc(CO)c1
• Canonical SMILES: OCc1nccc(c1)C(=O)O
• InChI: InChI=1S/C7H7NO3/c9-4-6-3-5(7(10)11)1-2-8-6/h1-3,9H,4H2,(H,10,11)
• InChIKey: HMFKOGCATGREDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(hydroxymethyl)pyridine-4-carboxylic acid
• Synonyms: 2-(Hydroxymethyl)isonicotinic acid

Database IDs

• CAS Number: 915140-06-6
• PubChem SID: 180678041
• PubChem CID: 21804739

CALCULATED PROPERTIES

• Acid pKa: 3.6517653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1751845
• LogD (pH = 7.4): -3.618055
• Log P: -0.45278165
• Molar Refractivity: 37.451 cm^3
• Polarizability: 14.290093 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%