6-benzoyl-3-(thiophen-2-yl)-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 300124
• Molecular Formular: C19H12N2O2S
• Molecular Mass: 332.37578
• Monoisotopic Mass: 332.06194863
• SMILES: c1cc2c(cc1C(=O)c1ccccc1)nc(c(=O)[nH]2)c1sccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(=O)[nH]2)c1cccs1)c1ccccc1
• InChI: InChI=1S/C19H12N2O2S/c22-18(12-5-2-1-3-6-12)13-8-9-14-15(11-13)20-17(19(23)21-14)16-7-4-10-24-16/h1-11H,(H,21,23)
• InChIKey: DAONFPVIAXDGSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzoyl-3-(thiophen-2-yl)-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 6-benzoyl-3-(thiophen-2-yl)-1H-quinoxalin-2-one
• Synonyms: 6-Benzoyl-3-(2-thienyl)-2(1H)-quinoxalinone

Database IDs

• MDL Number: MFCD22988961

CALCULATED PROPERTIES

• Acid pKa: 11.071492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.257969
• LogD (pH = 7.4): 4.257882
• Log P: 4.25797
• Molar Refractivity: 96.686 cm^3
• Polarizability: 35.07305 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%