4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 250134
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N
• InChI: InChI=1S/C8H10N2O2/c1-4-3-5(2)10-8(12)6(4)7(9)11/h3H,1-2H3,(H2,9,11)(H,10,12)
• InChIKey: FVNMEZMALQNFNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

Database IDs

• CAS Number: 39088-05-6
• MDL Number: MFCD07339351
• PubChem SID: 164306044
• PubChem CID: 3016040

CALCULATED PROPERTIES

• Acid pKa: 11.035926
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7574057
• LogD (pH = 7.4): -0.7574926
• Log P: -0.7574037
• Molar Refractivity: 46.0429 cm^3
• Polarizability: 16.700556 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): -0.877

Product Information

• Purity: 95%