5-amino-1-[(3,4-dichlorophenyl)methyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 265247
• Molecular Formular: C12H10Cl2N2O
• Molecular Mass: 269.1266
• Monoisotopic Mass: 268.01701831
• SMILES: n1(c(=O)ccc(c1)N)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Nc1ccc(=O)n(c1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H10Cl2N2O/c13-10-3-1-8(5-11(10)14)6-16-7-9(15)2-4-12(16)17/h1-5,7H,6,15H2
• InChIKey: CHAJSJZVWTXBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-[(3,4-dichlorophenyl)methyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-amino-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one
• Synonyms: 5-amino-1-[(3,4-dichlorophenyl)methyl]-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD00139933
• PubChem SID: 164321157
• PubChem CID: 1483018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1360638
• LogD (pH = 7.4): 2.1368954
• Log P: 2.136906
• Molar Refractivity: 70.714 cm^3
• Polarizability: 26.306242 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.261

Product Information

• Purity: 95%