methyl 2-(hydroxymethyl)pyridine-4-carboxylate

• ChemBase ID: 294291
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: COC(=O)c1ccnc(CO)c1
• Canonical SMILES: COC(=O)c1ccnc(c1)CO
• InChI: InChI=1S/C8H9NO3/c1-12-8(11)6-2-3-9-7(4-6)5-10/h2-4,10H,5H2,1H3
• InChIKey: PBBNEARCAGHGCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(hydroxymethyl)pyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-(hydroxymethyl)pyridine-4-carboxylate
• Synonyms: Methyl 2-(hydroxymethyl)isonicotinate

Database IDs

• CAS Number: 58481-17-7
• PubChem SID: 180679822
• PubChem CID: 13276248

CALCULATED PROPERTIES

• Acid pKa: 14.017399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07170047
• LogD (pH = 7.4): 0.07315381
• Log P: 0.07317247
• Molar Refractivity: 42.2201 cm^3
• Polarizability: 16.353146 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%