4,6-dimethylpyridine-3-carboxamide

• ChemBase ID: 113974
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c1(C(=O)N)c(cc(nc1)C)C
• Canonical SMILES: Cc1cc(C)ncc1C(=O)N
• InChI: InChI=1S/C8H10N2O/c1-5-3-6(2)10-4-7(5)8(9)11/h3-4H,1-2H3,(H2,9,11)
• InChIKey: DVBWVOJRHMVPTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 4,6-dimethylpyridine-3-carboxamide
• Synonyms: 4,6-Dimethyl-nicotinamide

Database IDs

• CAS Number: 13061-58-0
• MDL Number: MFCD01646220
• PubChem SID: 162098973
• PubChem CID: 817746

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.018727878
• LogD (pH = 7.4): 0.24705525
• Log P: 0.25100523
• Molar Refractivity: 42.6122 cm^3
• Polarizability: 15.797391 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.010412
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Partition Coefficient: 0.208

Product Information

• Purity: 95+%