ethyl 2-hydroxy-5-methylpyridine-3-carboxylate

• ChemBase ID: 292493
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: O=C(OCC)c1c(O)ncc(C)c1
• Canonical SMILES: CCOC(=O)c1cc(C)cnc1O
• InChI: InChI=1S/C9H11NO3/c1-3-13-9(12)7-4-6(2)5-10-8(7)11/h4-5H,3H2,1-2H3,(H,10,11)
• InChIKey: SHMGIWFOGZOREN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-5-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-hydroxy-5-methylpyridine-3-carboxylate
• Synonyms: Ethyl 2-hydroxy-5-methylnicotinate

Database IDs

• CAS Number: 85147-15-5
• PubChem SID: 180678024
• PubChem CID: 13004794

CALCULATED PROPERTIES

• Acid pKa: 12.018045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5701485
• LogD (pH = 7.4): 2.5701613
• Log P: 2.5701718
• Molar Refractivity: 48.0106 cm^3
• Polarizability: 18.10452 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%