2-hydroxy-5-methyl-N-(pyridin-4-yl)benzamide

• ChemBase ID: 235416
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c1(C(=O)Nc2ccncc2)c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)Nc1ccncc1)O
• InChI: InChI=1S/C13H12N2O2/c1-9-2-3-12(16)11(8-9)13(17)15-10-4-6-14-7-5-10/h2-8,16H,1H3,(H,14,15,17)
• InChIKey: FRPKSIJGAKEKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-methyl-N-(pyridin-4-yl)benzamide
• IUPAC Traditional name: 2-hydroxy-5-methyl-N-(pyridin-4-yl)benzamide
• Synonyms: 2-hydroxy-5-methyl-N-(pyridin-4-yl)benzamide

Database IDs

• MDL Number: MFCD09315081
• PubChem SID: 164291326
• PubChem CID: 3011431

CALCULATED PROPERTIES

• Acid pKa: 8.281401
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7505492
• LogD (pH = 7.4): 1.9968446
• Log P: 2.0573142
• Molar Refractivity: 66.4567 cm^3
• Polarizability: 24.405577 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 3.102

Product Information

• Purity: 95%