ethyl 2-methyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylate

• ChemBase ID: 235292
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: N1C(=O)C(Nc2c1cc(C(=O)OCC)cc2)C
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)NC(=O)C(N2)C
• InChI: InChI=1S/C12H14N2O3/c1-3-17-12(16)8-4-5-9-10(6-8)14-11(15)7(2)13-9/h4-7,13H,3H2,1-2H3,(H,14,15)
• InChIKey: MLLYUWSDLZJMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22056396
• PubChem SID: 164291202
• PubChem CID: 71755473

CALCULATED PROPERTIES

• Acid pKa: 12.530107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3141124
• LogD (pH = 7.4): 1.3141094
• Log P: 1.3141125
• Molar Refractivity: 65.8235 cm^3
• Polarizability: 23.753048 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.138

Product Information

• Purity: 95%