ethyl 1-(ethylcarbamoyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-2-carboxylate

• ChemBase ID: 279611
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: N1(C(C(=O)Nc2c1cccc2)C(=O)OCC)C(=O)NCC
• Canonical SMILES: CCNC(=O)N1C(C(=O)OCC)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C14H17N3O4/c1-3-15-14(20)17-10-8-6-5-7-9(10)16-12(18)11(17)13(19)21-4-2/h5-8,11H,3-4H2,1-2H3,(H,15,20)(H,16,18)
• InChIKey: QZXIXOWLZIONLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(ethylcarbamoyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-2-carboxylate
• IUPAC Traditional name: ethyl 1-(ethylcarbamoyl)-3-oxo-2,4-dihydroquinoxaline-2-carboxylate
• Synonyms: ethyl 1-[(ethylamino)carbonyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-2-carboxylate

Database IDs

• MDL Number: MFCD08444620
• PubChem SID: 164335521
• PubChem CID: 10493778

CALCULATED PROPERTIES

• Acid pKa: 4.0181723
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4951108
• LogD (pH = 7.4): -1.9516554
• Log P: 0.75802016
• Molar Refractivity: 76.1606 cm^3
• Polarizability: 28.702166 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.494

Product Information

• Purity: 95%