3-(aminomethyl)-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase ID: 282305
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: [nH]1c(=O)c(ccc1c1ccccc1)CN
• Canonical SMILES: NCc1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C12H12N2O/c13-8-10-6-7-11(14-12(10)15)9-4-2-1-3-5-9/h1-7H,8,13H2,(H,14,15)
• InChIKey: MHGOWIVBEZPWJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-(aminomethyl)-6-phenyl-1H-pyridin-2-one
• Synonyms: 3-(aminomethyl)-6-phenyl-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD16070440
• PubChem SID: 180667836
• PubChem CID: 50989746

CALCULATED PROPERTIES

• Acid pKa: 10.771236
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4148612
• LogD (pH = 7.4): -0.8453674
• Log P: 0.32266396
• Molar Refractivity: 61.5177 cm^3
• Polarizability: 22.98082 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.478

Product Information

• Purity: 95%