2-(7-benzoyl-3-oxo-3,4-dihydroquinoxalin-2-yl)-2-phenylacetonitrile

• ChemBase ID: 300147
• Molecular Formular: C23H15N3O2
• Molecular Mass: 365.3841
• Monoisotopic Mass: 365.11642674
• SMILES: C(=O)(c1ccccc1)c1cc2nc(c(=O)[nH]c2cc1)C(c1ccccc1)C#N
• Canonical SMILES: N#CC(c1nc2cc(ccc2[nH]c1=O)C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H15N3O2/c24-14-18(15-7-3-1-4-8-15)21-23(28)26-19-12-11-17(13-20(19)25-21)22(27)16-9-5-2-6-10-16/h1-13,18H,(H,26,28)
• InChIKey: JAHIUCLUJXQZRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-benzoyl-3-oxo-3,4-dihydroquinoxalin-2-yl)-2-phenylacetonitrile
• IUPAC Traditional name: 2-(7-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile
• Synonyms: 6-Benzoyl-3-(alpha-cyanobenzyl)-2(1H)-quinoxalinone

Database IDs

• MDL Number: MFCD22988965

CALCULATED PROPERTIES

• Acid pKa: 10.30412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3152676
• LogD (pH = 7.4): 4.3147383
• Log P: 4.3152757
• Molar Refractivity: 109.523 cm^3
• Polarizability: 39.95013 Å^3
• Polar Surface Area: 82.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 97%