methyl 4-oxo-4H,5H-pyrrolo[1,2-a]quinoxaline-7-carboxylate

• ChemBase ID: 51844
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: n12c(c(=O)[nH]c3c1ccc(C(=O)OC)c3)ccc2
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]c(=O)c1n2ccc1
• InChI: InChI=1S/C13H10N2O3/c1-18-13(17)8-4-5-10-9(7-8)14-12(16)11-3-2-6-15(10)11/h2-7H,1H3,(H,14,16)
• InChIKey: QFLJVPVMBBDODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-4H,5H-pyrrolo[1,2-a]quinoxaline-7-carboxylate
• IUPAC Traditional name: methyl 4-oxo-5H-pyrrolo[1,2-a]quinoxaline-7-carboxylate
• Synonyms: Methyl 6-oxo-5H,6H-pyrrolo[1,2-a]quinoxaline-3-carboxylate

Database IDs

• MDL Number: MFCD16710293
• PubChem SID: 162056607
• PubChem CID: 24831357

CALCULATED PROPERTIES

• Acid pKa: 10.390878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4828945
• LogD (pH = 7.4): 1.4824674
• Log P: 1.4829
• Molar Refractivity: 77.1887 cm^3
• Polarizability: 25.027523 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 257 (dec) °C; 256-257°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%