methyl 2-hydroxy-5-methylpyridine-3-carboxylate

• ChemBase ID: 292492
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: COC(=O)c1cc(C)cnc1O
• Canonical SMILES: COC(=O)c1cc(C)cnc1O
• InChI: InChI=1S/C8H9NO3/c1-5-3-6(8(11)12-2)7(10)9-4-5/h3-4H,1-2H3,(H,9,10)
• InChIKey: BPZYSEKARXIMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-5-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-hydroxy-5-methylpyridine-3-carboxylate
• Synonyms: Methyl 2-hydroxy-5-methylnicotinate

Database IDs

• CAS Number: 66909-32-8
• MDL Number: MFCD18803524
• PubChem SID: 180678023
• PubChem CID: 12387732

CALCULATED PROPERTIES

• Acid pKa: 12.020812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2133405
• LogD (pH = 7.4): 2.2133534
• Log P: 2.213364
• Molar Refractivity: 43.262 cm^3
• Polarizability: 16.276163 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%