5-methoxy-N,4-dimethyl-N-phenylpyridine-3-carboxamide

• ChemBase ID: 32477
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: c1(cncc(c1C)C(=O)N(C)c1ccccc1)OC
• Canonical SMILES: COc1cncc(c1C)C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C15H16N2O2/c1-11-13(9-16-10-14(11)19-3)15(18)17(2)12-7-5-4-6-8-12/h4-10H,1-3H3
• InChIKey: QMQINRHRYARUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N,4-dimethyl-N-phenylpyridine-3-carboxamide
• IUPAC Traditional name: 5-methoxy-N,4-dimethyl-N-phenylpyridine-3-carboxamide
• Synonyms: 5-Methoxy-N,4-dimethyl-N-phenylnicotinamide; 5-Methoxy-N,4-dimethyl-N-phenylnicotinamide

Database IDs

• CAS Number: 1105675-65-7
• MDL Number: MFCD11857623
• PubChem SID: 160995784
• PubChem CID: 46736746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0414746
• LogD (pH = 7.4): 2.0669374
• Log P: 2.0672743
• Molar Refractivity: 74.0549 cm^3
• Polarizability: 28.162308 Å^3
• Polar Surface Area: 42.43 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): C15H16N2O2

DETAILS

Sigma Aldrich - ADE000481

Other Notes
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