N-(3-hydroxyphenyl)-6-methylpyridine-2-carboxamide

• ChemBase ID: 241397
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: C(=O)(c1nc(ccc1)C)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)NC(=O)c1cccc(n1)C
• InChI: InChI=1S/C13H12N2O2/c1-9-4-2-7-12(14-9)13(17)15-10-5-3-6-11(16)8-10/h2-8,16H,1H3,(H,15,17)
• InChIKey: GDMBRLBMHYTJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxyphenyl)-6-methylpyridine-2-carboxamide
• IUPAC Traditional name: N-(3-hydroxyphenyl)-6-methylpyridine-2-carboxamide
• Synonyms: N-(3-hydroxyphenyl)-6-methylpyridine-2-carboxamide

Database IDs

• MDL Number: MFCD11167747
• PubChem SID: 164297307
• PubChem CID: 28739927

CALCULATED PROPERTIES

• Acid pKa: 9.215976
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0610075
• LogD (pH = 7.4): 2.0545752
• Log P: 2.0611134
• Molar Refractivity: 65.635 cm^3
• Polarizability: 24.413013 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.079

Product Information

• Purity: 95%