6-methoxy-2,3-dihydroquinoxalin-2-one

• ChemBase ID: 291247
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: COc1cc2=NCC(=O)N=c2cc1
• Canonical SMILES: COc1ccc2=NC(=O)CN=c2c1
• InChI: InChI=1S/C9H8N2O2/c1-13-6-2-3-7-8(4-6)10-5-9(12)11-7/h2-4H,5H2,1H3
• InChIKey: VNADKGJTASYILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2,3-dihydroquinoxalin-2-one
• IUPAC Traditional name: 6-methoxy-3H-quinoxalin-2-one
• Synonyms: 6-Methoxyquinoxalin-2(1H)-one

Database IDs

• CAS Number: 91192-32-4
• PubChem SID: 180676778
• PubChem CID: 72206608

CALCULATED PROPERTIES

• Acid pKa: 11.546211
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.25717354
• LogD (pH = 7.4): 0.2572732
• Log P: 0.25730583
• Molar Refractivity: 49.6402 cm^3
• Polarizability: 17.611126 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%