7-methoxy-4H,5H-pyrrolo[1,2-a]quinoxalin-4-one

• ChemBase ID: 51829
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: n12c(c(=O)[nH]c3c1ccc(c3)OC)ccc2
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c1n2ccc1
• InChI: InChI=1S/C12H10N2O2/c1-16-8-4-5-10-9(7-8)13-12(15)11-3-2-6-14(10)11/h2-7H,1H3,(H,13,15)
• InChIKey: MBJHTTHLPWXYJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4H,5H-pyrrolo[1,2-a]quinoxalin-4-one
• IUPAC Traditional name: 7-methoxy-5H-pyrrolo[1,2-a]quinoxalin-4-one
• Synonyms: 3-Methoxy-5H,6H-pyrrolo[1,2-a]quinoxalin-6-one

Database IDs

• CAS Number: 160657-07-8
• MDL Number: MFCD16710282
• PubChem SID: 162056592
• PubChem CID: 10846285

CALCULATED PROPERTIES

• Acid pKa: 11.543983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0825996
• LogD (pH = 7.4): 1.0825696
• Log P: 1.0826
• Molar Refractivity: 71.6266 cm^3
• Polarizability: 23.111221 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251 °C; 249-251°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%