6-(hydroxymethyl)pyridine-3-carboxylic acid

• ChemBase ID: 294540
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: O=C(O)c1cnc(CO)cc1
• Canonical SMILES: OCc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C7H7NO3/c9-4-6-2-1-5(3-8-6)7(10)11/h1-3,9H,4H2,(H,10,11)
• InChIKey: HJDYJONTIWRYOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(hydroxymethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(hydroxymethyl)pyridine-3-carboxylic acid
• Synonyms: 6-(Hydroxymethyl)nicotinic acid

Database IDs

• CAS Number: 775545-30-7
• MDL Number: MFCD11977430
• PubChem SID: 180680071
• PubChem CID: 14722130

CALCULATED PROPERTIES

• Acid pKa: 3.9623964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0512342
• LogD (pH = 7.4): -3.5674605
• Log P: -0.67514616
• Molar Refractivity: 37.451 cm^3
• Polarizability: 14.290039 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%