4-hydroxy-5-methoxy-N-phenylpyridine-3-carboxamide

• ChemBase ID: 32479
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c1(cncc(c1O)C(=O)Nc1ccccc1)OC
• Canonical SMILES: COc1cncc(c1O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C13H12N2O3/c1-18-11-8-14-7-10(12(11)16)13(17)15-9-5-3-2-4-6-9/h2-8H,1H3,(H,14,16)(H,15,17)
• InChIKey: GVLLTKCAVWKWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-5-methoxy-N-phenylpyridine-3-carboxamide
• IUPAC Traditional name: 4-hydroxy-5-methoxy-N-phenylpyridine-3-carboxamide
• Synonyms: 4-Hydroxy-5-methoxy-N-phenylnicotinamide; 4-Hydroxy-5-methoxy-N-phenylnicotinamide

Database IDs

• CAS Number: 1087659-18-4
• MDL Number: MFCD11857625
• PubChem SID: 160995786
• PubChem CID: 45361753

CALCULATED PROPERTIES

• Acid pKa: 9.116175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3858892
• LogD (pH = 7.4): 1.3781323
• Log P: 1.3862216
• Molar Refractivity: 67.8787 cm^3
• Polarizability: 25.178467 Å^3
• Polar Surface Area: 71.45 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): C13H12N2O3

DETAILS

Sigma Aldrich - ADE000483

Other Notes
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