7-methoxy-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 245999
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1c2c([nH]c(=O)c1)cc(cc2)OC
• Canonical SMILES: COc1cc2[nH]c(=O)cnc2cc1
• InChI: InChI=1S/C9H8N2O2/c1-13-6-2-3-7-8(4-6)11-9(12)5-10-7/h2-5H,1H3,(H,11,12)
• InChIKey: GVERQUMLAYWTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 7-methoxy-1H-quinoxalin-2-one
• Synonyms: 7-methoxy-1,2-dihydroquinoxalin-2-one; 7-Methoxyquinoxalin-2(1H)-one

Database IDs

• CAS Number: 55687-30-4
• MDL Number: MFCD15144498
• PubChem SID: 164301909
• PubChem CID: 491319

CALCULATED PROPERTIES

• Acid pKa: 11.499313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1038775
• LogD (pH = 7.4): 1.1038686
• Log P: 1.1039016
• Molar Refractivity: 50.9281 cm^3
• Polarizability: 17.72218 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.662

Product Information

• Purity: 95%; 95+%