ethyl 5-cyano-2-hydroxy-6-methylpyridine-3-carboxylate

• ChemBase ID: 58894
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c1(c(nc(c(c1)C#N)C)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1O)C
• InChI: InChI=1S/C10H10N2O3/c1-3-15-10(14)8-4-7(5-11)6(2)12-9(8)13/h4H,3H2,1-2H3,(H,12,13)
• InChIKey: IOFDGVXYARBFOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-cyano-2-hydroxy-6-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-cyano-2-hydroxy-6-methylpyridine-3-carboxylate
• Synonyms: Ethyl 5-cyano-2-hydroxy-6-methylpyridine-3-carboxylate; Ethyl 5-cyano-2-hydroxy-6-methylpyridine-3-carboxylate; 5-(Ethoxycarbonyl)-6-hydroxy-2-methylnicotinonitrile; Ethyl 5-cyano-2-hydroxy-6-methylnicotinate

Database IDs

• MDL Number: MFCD01311996
• PubChem SID: 162063657
• PubChem CID: 56773832

CALCULATED PROPERTIES

• Acid pKa: 10.1753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0442078
• LogD (pH = 7.4): 2.0435002
• Log P: 2.0442169
• Molar Refractivity: 53.2825 cm^3
• Polarizability: 19.964523 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218 °C; 216-218°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%