ethyl 6-tert-butyl-3-cyano-2-hydroxypyridine-4-carboxylate

• ChemBase ID: 84259
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: n1c(c(c(cc1C(C)(C)C)C(=O)OCC)C#N)O
• Canonical SMILES: CCOC(=O)c1cc(nc(c1C#N)O)C(C)(C)C
• InChI: InChI=1S/C13H16N2O3/c1-5-18-12(17)8-6-10(13(2,3)4)15-11(16)9(8)7-14/h6H,5H2,1-4H3,(H,15,16)
• InChIKey: ATDUMDBRIKHOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-tert-butyl-3-cyano-2-hydroxypyridine-4-carboxylate
• IUPAC Traditional name: ethyl 6-tert-butyl-3-cyano-2-hydroxypyridine-4-carboxylate
• Synonyms: ethyl 6-(tert-butyl)-3-cyano-2-hydroxyisonicotinate

Database IDs

• CAS Number: 100616-09-9
• MDL Number: MFCD00173781
• PubChem SID: 162071375
• PubChem CID: 2781757

CALCULATED PROPERTIES

• Acid pKa: 9.9046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1937366
• LogD (pH = 7.4): 3.1924174
• Log P: 3.1937532
• Molar Refractivity: 66.9849 cm^3
• Polarizability: 25.456 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true