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

• ChemBase ID: 243707
• Molecular Formular: C6H9ClN2O
• Molecular Mass: 160.60146
• Monoisotopic Mass: 160.0403406
• SMILES: c1(=O)[nH]cc(cc1C)N.Cl
• Canonical SMILES: Cc1cc(N)c[nH]c1=O.Cl
• InChI: InChI=1S/C6H8N2O.ClH/c1-4-2-5(7)3-8-6(4)9;/h2-3H,7H2,1H3,(H,8,9);1H
• InChIKey: KBKNGBOIZFLKOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-methyl-1,2-dihydropyridin-2-one hydrochloride
• IUPAC Traditional name: 5-amino-3-methyl-1H-pyridin-2-one hydrochloride
• Synonyms: 5-amino-3-methyl-1,2-dihydropyridin-2-one hydrochloride

Database IDs

• MDL Number: MFCD22578733
• PubChem SID: 164299617
• PubChem CID: 71757320

CALCULATED PROPERTIES

• Acid pKa: 11.392098
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6246461
• LogD (pH = 7.4): -0.62383217
• 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

Physical Property

• Hydrophobicity(logP): -0.8

Product Information

• Purity: 95%