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

• ChemBase ID: 250986
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: n1(c(=O)c(=O)[nH]c2c1ccc(C(=O)OCC)c2)CC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)[nH]c(=O)c(=O)n2CC
• InChI: InChI=1S/C13H14N2O4/c1-3-15-10-6-5-8(13(18)19-4-2)7-9(10)14-11(16)12(15)17/h5-7H,3-4H2,1-2H3,(H,14,16)
• InChIKey: YJSLEHIQMWIZTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07843122
• PubChem SID: 164306896
• PubChem CID: 16226830

CALCULATED PROPERTIES

• Molar Refractivity: 69.5736 cm^3
• Polarizability: 25.688421 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.313432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.212759
• LogD (pH = 7.4): 1.212262
• Log P: 1.2127653

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.811

Product Information

• Purity: 95%