6-ethoxypyridine-3-carboxamide

• ChemBase ID: 260105
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(C(=O)N)cnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cn1)C(=O)N
• InChI: InChI=1S/C8H10N2O2/c1-2-12-7-4-3-6(5-10-7)8(9)11/h3-5H,2H2,1H3,(H2,9,11)
• InChIKey: BCFWYDOMOVRTHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxypyridine-3-carboxamide
• IUPAC Traditional name: 6-ethoxypyridine-3-carboxamide
• Synonyms: 6-ethoxypyridine-3-carboxamide

Database IDs

• MDL Number: MFCD12197119
• PubChem SID: 164316015
• PubChem CID: 45791499

CALCULATED PROPERTIES

• Acid pKa: 13.593857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39977756
• LogD (pH = 7.4): 0.39980778
• Log P: 0.3998079
• Molar Refractivity: 44.5048 cm^3
• Polarizability: 16.656849 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.122

Product Information

• Purity: 95%