5-amino-1-[(2-chlorophenyl)methyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 259484
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: n1(c(=O)ccc(c1)N)Cc1c(Cl)cccc1
• Canonical SMILES: Nc1ccc(=O)n(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C12H11ClN2O/c13-11-4-2-1-3-9(11)7-15-8-10(14)5-6-12(15)16/h1-6,8H,7,14H2
• InChIKey: TZTIROGMPOMLMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09807955
• PubChem SID: 164315394
• PubChem CID: 20118886

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.5320194
• LogD (pH = 7.4): 1.5328506
• Log P: 1.5328612
• Molar Refractivity: 65.9092 cm^3
• Polarizability: 24.37732 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.668

Product Information

• Purity: 95%