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

• ChemBase ID: 260503
• Molecular Formular: C6H9ClN2O
• Molecular Mass: 160.60146
• Monoisotopic Mass: 160.0403406
• SMILES: n1(c(=O)ccc(c1)N)C.Cl
• Canonical SMILES: Nc1ccc(=O)n(c1)C.Cl
• InChI: InChI=1S/C6H8N2O.ClH/c1-8-4-5(7)2-3-6(8)9;/h2-4H,7H2,1H3;1H
• InChIKey: BHWRDMPNTASXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197225
• PubChem SID: 164316413
• PubChem CID: 45791605

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7965326
• LogD (pH = 7.4): -0.7956675
• Log P: -0.7956565
• Molar Refractivity: 36.4918 cm^3
• Polarizability: 12.922327 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): -0.813

Product Information

• Purity: 95%