3-amino-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 114720
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(=O)c(c(cc([nH]1)C)C)N
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1N
• InChI: InChI=1S/C7H10N2O/c1-4-3-5(2)9-7(10)6(4)8/h3H,8H2,1-2H3,(H,9,10)
• InChIKey: JBISJJNEYJHFNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-amino-4,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-Amino-4,6-dimethyl-1H-pyridin-2-one

Database IDs

• CAS Number: 143708-29-6
• MDL Number: MFCD00235178
• PubChem SID: 162099667
• PubChem CID: 586681

CALCULATED PROPERTIES

• Acid pKa: 11.593573
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.42171675
• LogD (pH = 7.4): -0.4217341
• Log P: -0.4217094
• Molar Refractivity: 41.7713 cm^3
• Polarizability: 14.759058 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.323

Product Information

• Purity: 95+%