6-(hydroxymethyl)pyridine-2-carboxylic acid

• ChemBase ID: 61497
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1c(nc(cc1)C(=O)O)CO
• Canonical SMILES: OCc1cccc(n1)C(=O)O
• InChI: InChI=1S/C7H7NO3/c9-4-5-2-1-3-6(8-5)7(10)11/h1-3,9H,4H2,(H,10,11)
• InChIKey: SWQMSUWYOLDNBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(hydroxymethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(hydroxymethyl)pyridine-2-carboxylic acid
• Synonyms: 6-(Hydroxymethyl)picolinic acid; 2-Carboxy-6-(hydroxymethyl)pyridine; 6-(Hydroxymethyl)picolinic acid; 6-(Hydroxymethyl)pyridine-2-carboxylic acid

Database IDs

• CAS Number: 1197-10-0
• MDL Number: MFCD09032021
• PubChem SID: 162027238
• PubChem CID: 11789404

CALCULATED PROPERTIES

• Acid pKa: 0.9512375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8131088
• LogD (pH = 7.4): -3.192188
• Log P: -1.2660989
• Molar Refractivity: 37.079 cm^3
• Polarizability: 14.295656 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%