methyl 3-hydroxy-6-methylpyridine-2-carboxylate

• ChemBase ID: 294825
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: O=C(OC)c1nc(C)ccc1O
• Canonical SMILES: COC(=O)c1nc(C)ccc1O
• InChI: InChI=1S/C8H9NO3/c1-5-3-4-6(10)7(9-5)8(11)12-2/h3-4,10H,1-2H3
• InChIKey: XUGRAUKXRVIKQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-6-methylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-hydroxy-6-methylpyridine-2-carboxylate
• Synonyms: Methyl 3-hydroxy-6-methylpicolinate

Database IDs

• CAS Number: 61548-52-5
• MDL Number: MFCD18254681
• PubChem SID: 180680356
• PubChem CID: 12318939

CALCULATED PROPERTIES

• Acid pKa: 9.529548
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4203867
• LogD (pH = 7.4): 1.4194852
• Log P: 1.4227055
• Molar Refractivity: 42.1268 cm^3
• Polarizability: 16.279501 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%