quinoxalin-6-yl acetate

• ChemBase ID: 295408
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: CC(=O)Oc1ccc2c(c1)nccn2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)nccn2
• InChI: InChI=1S/C10H8N2O2/c1-7(13)14-8-2-3-9-10(6-8)12-5-4-11-9/h2-6H,1H3
• InChIKey: QNLBLJXMPDVOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxalin-6-yl acetate
• IUPAC Traditional name: quinoxalin-6-yl acetate
• Synonyms: Quinoxaline-6-carboxylic acid methyl ester; Methyl quinoxaline-6-carboxylate; 6-喹喔啉羧酸甲酯

Database IDs

• CAS Number: 23088-23-5
• MDL Number: MFCD00102618
• PubChem SID: 180680939
• PubChem CID: 3770099

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9060635
• LogD (pH = 7.4): 0.9063359
• Log P: 0.90633935
• Molar Refractivity: 48.5828 cm^3
• Polarizability: 20.477386 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-99°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%