5-methoxy-N-phenylpyridine-3-carboxamide

• ChemBase ID: 32497
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c1(cncc(c1)C(=O)Nc1ccccc1)OC
• Canonical SMILES: COc1cncc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C13H12N2O2/c1-17-12-7-10(8-14-9-12)13(16)15-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,16)
• InChIKey: JCZHMRPQYHZDCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-phenylpyridine-3-carboxamide
• IUPAC Traditional name: 5-methoxy-N-phenylpyridine-3-carboxamide
• Synonyms: 5-Methoxy-N-phenylnicotinamide; 5-Methoxy-N-phenylnicotinamide

Database IDs

• CAS Number: 1138443-84-1
• MDL Number: MFCD11857643
• PubChem SID: 160995804
• PubChem CID: 46736751

CALCULATED PROPERTIES

• Acid pKa: 12.610843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6879977
• LogD (pH = 7.4): 1.6897618
• Log P: 1.6897869
• Molar Refractivity: 65.8978 cm^3
• Polarizability: 24.557219 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H12N2O2

DETAILS

Sigma Aldrich - ADE000505

Other Notes
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