1-(quinoxalin-2-yl)ethan-1-one

• ChemBase ID: 296283
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: CC(=O)c1cnc2ccccc2n1
• Canonical SMILES: CC(=O)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C10H8N2O/c1-7(13)10-6-11-8-4-2-3-5-9(8)12-10/h2-6H,1H3
• InChIKey: SWGILLQQUULMJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(quinoxalin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(quinoxalin-2-yl)ethanone
• Synonyms: 2-Acetylquinoxaline; 2-乙酰喹喔啉

Database IDs

• CAS Number: 25594-62-1
• MDL Number: MFCD07808559
• PubChem SID: 180681814
• PubChem CID: 11105814

CALCULATED PROPERTIES

• Acid pKa: 14.621964
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2425718
• LogD (pH = 7.4): 1.2425761
• Log P: 1.2425762
• Molar Refractivity: 47.4812 cm^3
• Polarizability: 19.815672 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-79°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%