ethyl 6-hydroxy-2-methylpyridine-3-carboxylate

• ChemBase ID: 798891
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: O(C(=O)c1ccc(nc1C)O)CC
• Canonical SMILES: Cc1nc(O)ccc1C(=O)OCC
• InChI: InChI=1S/C9H11NO3/c1-3-13-9(12)7-4-5-8(11)10-6(7)2/h4-5H,3H2,1-2H3,(H,10,11)
• InChIKey: UEZSEPUDNLUVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-hydroxy-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-hydroxy-2-methylpyridine-3-carboxylate
• Synonyms: ethyl 6-hydroxy-2-methylnicotinate; ETHYL 6-HYDROXY-2-METHYLPYRIDINE-3-CARBOXYLATE

Database IDs

• CAS Number: 3424-43-9

CALCULATED PROPERTIES

• Acid pKa: 10.509832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5380642
• LogD (pH = 7.4): 1.5377872
• Log P: 1.5381206
• Molar Refractivity: 47.5609 cm^3
• Polarizability: 18.10351 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%