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

• ChemBase ID: 238048
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: n1(c(=O)c(cc(c1)N)Cl)C
• Canonical SMILES: Nc1cn(C)c(=O)c(c1)Cl
• InChI: InChI=1S/C6H7ClN2O/c1-9-3-4(8)2-5(7)6(9)10/h2-3H,8H2,1H3
• InChIKey: YYQNKMIKNMSDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-chloro-1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-amino-3-chloro-1-methylpyridin-2-one
• Synonyms: 5-amino-3-chloro-1-methyl-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD22375335
• PubChem SID: 164293958
• PubChem CID: 71756073

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.135239
• LogD (pH = 7.4): -0.13487549
• Log P: -0.13487086
• Molar Refractivity: 41.2831 cm^3
• Polarizability: 14.820204 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.035

Product Information

• Purity: 95%