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

• ChemBase ID: 243153
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: n1(c(=O)c(ccc1)N)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1cccc(c1=O)N
• InChI: InChI=1S/C13H14N2O/c1-10-4-6-11(7-5-10)9-15-8-2-3-12(14)13(15)16/h2-8H,9,14H2,1H3
• InChIKey: QZMXBBITTHBLIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08898660
• PubChem SID: 164299063
• PubChem CID: 18524066

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5944206
• LogD (pH = 7.4): 1.5944271
• Log P: 1.5944272
• Molar Refractivity: 66.2207 cm^3
• Polarizability: 24.274696 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.454

Product Information

• Purity: 95%