3-amino-5-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 294284
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: O=c1c(N)cc(C)c[nH]1
• Canonical SMILES: Cc1cc(N)c(=O)[nH]c1
• InChI: InChI=1S/C6H8N2O/c1-4-2-5(7)6(9)8-3-4/h2-3H,7H2,1H3,(H,8,9)
• InChIKey: LLMWKBGTHYWHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-amino-5-methyl-1H-pyridin-2-one
• Synonyms: 3-Amino-5-methylpyridin-2(1H)-one

Database IDs

• CAS Number: 52334-51-7
• MDL Number: MFCD09839282
• PubChem SID: 180679815
• PubChem CID: 22754816

CALCULATED PROPERTIES

• Acid pKa: 11.409482
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.62378937
• LogD (pH = 7.4): -0.6238198
• Log P: -0.6237821
• Molar Refractivity: 35.9522 cm^3
• Polarizability: 12.922327 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%