1-ethyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid

• ChemBase ID: 122829
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: n1(c(=O)c(=O)[nH]c2c1ccc(C(=O)O)c2)CC
• Canonical SMILES: CCn1c2ccc(cc2[nH]c(=O)c1=O)C(=O)O
• InChI: InChI=1S/C11H10N2O4/c1-2-13-8-4-3-6(11(16)17)5-7(8)12-9(14)10(13)15/h3-5H,2H2,1H3,(H,12,14)(H,16,17)
• InChIKey: FYFZKHVVUSQPKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
• IUPAC Traditional name: 1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxylic acid
• Synonyms: 1-ethyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid

Database IDs

• MDL Number: MFCD05266695
• PubChem SID: 162217182
• PubChem CID: 2095691

CALCULATED PROPERTIES

• Acid pKa: 3.9898615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0091588
• LogD (pH = 7.4): -2.6551352
• Log P: 0.51006335
• Molar Refractivity: 60.0559 cm^3
• Polarizability: 21.800741 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 285°C
• Hydrophobicity(logP): 1.056

Product Information

• Purity: 95%