ethyl 3-cyano-2-hydroxy-6-methylpyridine-4-carboxylate

• ChemBase ID: 84234
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: n1c(c(c(cc1C)C(=O)OCC)C#N)O
• Canonical SMILES: CCOC(=O)c1cc(C)nc(c1C#N)O
• InChI: InChI=1S/C10H10N2O3/c1-3-15-10(14)7-4-6(2)12-9(13)8(7)5-11/h4H,3H2,1-2H3,(H,12,13)
• InChIKey: RJJRKBMJIICKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyano-2-hydroxy-6-methylpyridine-4-carboxylate
• IUPAC Traditional name: ethyl 3-cyano-2-hydroxy-6-methylpyridine-4-carboxylate
• Synonyms: Ethyl 3-cyano-2-hydroxy-6-methylisonicotinate

Database IDs

• CAS Number: 18619-97-1
• MDL Number: MFCD00052274
• PubChem SID: 162071350
• PubChem CID: 226755

CALCULATED PROPERTIES

• Acid pKa: 9.962201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3942021
• LogD (pH = 7.4): 1.3930465
• Log P: 1.3942169
• Molar Refractivity: 53.2825 cm^3
• Polarizability: 19.966753 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant