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

• ChemBase ID: 54126
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c1(c(nc(c(c1)C#N)O)C)C(=O)OCC
• Canonical SMILES: Cc1nc(O)c(cc1C(=O)OCC)C#N
• InChI: InChI=1S/C10H10N2O3/c1-3-15-10(14)8-4-7(5-11)9(13)12-6(8)2/h4H,3H2,1-2H3,(H,12,13)
• InChIKey: FCPREFULXHVXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-cyano-6-hydroxy-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-cyano-6-hydroxy-2-methylpyridine-3-carboxylate
• Synonyms: Ethyl 5-cyano-6-hydroxy-2-methylnicotinate

Database IDs

• MDL Number: MFCD10568202
• PubChem SID: 162058889
• PubChem CID: 3016759

CALCULATED PROPERTIES

• Acid pKa: 9.271897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3941445
• LogD (pH = 7.4): 1.3885144
• Log P: 1.3942169
• Molar Refractivity: 53.2825 cm^3
• Polarizability: 19.964502 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%