ethyl 3-cyano-2-hydroxy-6-(2-methylpropyl)pyridine-4-carboxylate

• ChemBase ID: 247650
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c1(c(nc(cc1C(=O)OCC)CC(C)C)O)C#N
• Canonical SMILES: CCOC(=O)c1cc(CC(C)C)nc(c1C#N)O
• InChI: InChI=1S/C13H16N2O3/c1-4-18-13(17)10-6-9(5-8(2)3)15-12(16)11(10)7-14/h6,8H,4-5H2,1-3H3,(H,15,16)
• InChIKey: FIUANZMYYAKNAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyano-2-hydroxy-6-(2-methylpropyl)pyridine-4-carboxylate
• IUPAC Traditional name: ethyl 3-cyano-2-hydroxy-6-(2-methylpropyl)pyridine-4-carboxylate
• Synonyms: ethyl 3-cyano-2-hydroxy-6-(2-methylpropyl)pyridine-4-carboxylate

Database IDs

• PubChem SID: 164303560
• PubChem CID: 71758272

CALCULATED PROPERTIES

• Acid pKa: 9.9341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8263247
• LogD (pH = 7.4): 2.825092
• Log P: 2.8263404
• Molar Refractivity: 67.059 cm^3
• Polarizability: 25.45693 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.201

Product Information

• Purity: 95%