methyl 2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylate

• ChemBase ID: 44047
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)OC)cc2
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C10H8N2O4/c1-16-10(15)5-2-3-6-7(4-5)12-9(14)8(13)11-6/h2-4H,1H3,(H,11,13)(H,12,14)
• InChIKey: NWNGKOXONKYINR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylate
• IUPAC Traditional name: methyl 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylate
• Synonyms: Methyl 2,3-dioxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate

Database IDs

• MDL Number: MFCD11973607
• PubChem SID: 162048810
• PubChem CID: 23847563

CALCULATED PROPERTIES

• Acid pKa: 9.977606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6350696
• LogD (pH = 7.4): 0.6339935
• Log P: 0.6350834
• Molar Refractivity: 56.9605 cm^3
• Polarizability: 20.218002 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%