2-(4-methylphenoxy)pyridine-3-carboxamide

• ChemBase ID: 79257
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: O(c1c(cccn1)C(=O)N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Oc1ncccc1C(=O)N
• InChI: InChI=1S/C13H12N2O2/c1-9-4-6-10(7-5-9)17-13-11(12(14)16)3-2-8-15-13/h2-8H,1H3,(H2,14,16)
• InChIKey: UDPIXPRXGOYJKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenoxy)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(4-methylphenoxy)pyridine-3-carboxamide
• Synonyms: 2-(4-methylphenoxy)nicotinamide

Database IDs

• CAS Number: 175135-81-6
• MDL Number: MFCD00052121
• PubChem SID: 162044020
• PubChem CID: 2774903

CALCULATED PROPERTIES

• Acid pKa: 12.4856415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2143726
• LogD (pH = 7.4): 2.214383
• Log P: 2.2143798
• Molar Refractivity: 64.575 cm^3
• Polarizability: 24.359703 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%