3-amino-1-benzyl-1,2-dihydropyridin-2-one

• ChemBase ID: 236777
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: n1(c(=O)c(ccc1)N)Cc1ccccc1
• Canonical SMILES: O=c1n(cccc1N)Cc1ccccc1
• InChI: InChI=1S/C12H12N2O/c13-11-7-4-8-14(12(11)15)9-10-5-2-1-3-6-10/h1-8H,9,13H2
• InChIKey: HYCFCEZTCJXLDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-benzyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-amino-1-benzylpyridin-2-one
• Synonyms: 3-amino-1-benzyl-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD16681307
• PubChem SID: 164292687
• PubChem CID: 62100633

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0809991
• LogD (pH = 7.4): 1.0810057
• Log P: 1.0810058
• Molar Refractivity: 61.1795 cm^3
• Polarizability: 22.509197 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.955

Product Information

• Purity: 95%