1-[(4-aminophenyl)methyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 259550
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: n1(c(=O)cccc1)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Cn1ccccc1=O
• InChI: InChI=1S/C12H12N2O/c13-11-6-4-10(5-7-11)9-14-8-2-1-3-12(14)15/h1-8H,9,13H2
• InChIKey: QBPISWMTLKTKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-aminophenyl)methyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[(4-aminophenyl)methyl]pyridin-2-one
• Synonyms: 1-[(4-aminophenyl)methyl]-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD09048642
• PubChem SID: 164315460
• PubChem CID: 16776194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1084518
• LogD (pH = 7.4): 1.135726
• Log P: 1.1360852
• Molar Refractivity: 62.255 cm^3
• Polarizability: 22.513647 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.455

Product Information

• Purity: 95%