3-benzenecarboximidoyl-4-hydroxy-1-methyl-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase ID: 138964
• Molecular Formular: C19H16N2O2
• Molecular Mass: 304.34254
• Monoisotopic Mass: 304.12117776
• SMILES: Cn1c(cc(c(c1=O)C(=N)c1ccccc1)O)c1ccccc1
• Canonical SMILES: Oc1cc(c2ccccc2)n(c(=O)c1C(=N)c1ccccc1)C
• InChI: InChI=1S/C19H16N2O2/c1-21-15(13-8-4-2-5-9-13)12-16(22)17(19(21)23)18(20)14-10-6-3-7-11-14/h2-12,20,22H,1H3
• InChIKey: WZKXUAOTZXJBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzenecarboximidoyl-4-hydroxy-1-methyl-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-benzenecarboximidoyl-4-hydroxy-1-methyl-6-phenylpyridin-2-one
• Synonyms: 4-Hydroxy-3-(α-iminobenzyl)-1-methyl-6-phenylpyridin-2(1H)-one; 4-羟基-3-(α-亚氨基苄基)-1-甲基-6-苯基吡啶-2(1H)-酮

Database IDs

• CAS Number: 60986-58-5
• MDL Number: MFCD00010112
• PubChem SID: 162233215
• PubChem CID: 5345097

CALCULATED PROPERTIES

• Acid pKa: 8.533368
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1316208
• LogD (pH = 7.4): 2.3378437
• Log P: 2.3297737
• Molar Refractivity: 102.8808 cm^3
• Polarizability: 34.221237 Å^3
• Polar Surface Area: 64.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244-247 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C19H16N2O2