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

• ChemBase ID: 51913
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: n1(c(=O)c(=O)[nH]c2c1ccc(C(=O)OC)c2)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]c(=O)c(=O)n2C
• InChI: InChI=1S/C11H10N2O4/c1-13-8-4-3-6(11(16)17-2)5-7(8)12-9(14)10(13)15/h3-5H,1-2H3,(H,12,14)
• InChIKey: IBTGJUQDPCIFIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylate
• IUPAC Traditional name: methyl 1-methyl-2,3-dioxo-4H-quinoxaline-6-carboxylate
• Synonyms: Methyl 1-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylate

Database IDs

• CAS Number: 92473-55-7
• MDL Number: MFCD16890146
• PubChem SID: 162056676
• PubChem CID: 13437028

CALCULATED PROPERTIES

• Acid pKa: 10.317945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49914315
• LogD (pH = 7.4): 0.4986513
• Log P: 0.49914944
• Molar Refractivity: 60.0764 cm^3
• Polarizability: 22.038042 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293 - 295 °C; 293-295°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%