ethyl 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)acetate

• ChemBase ID: 273690
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: N1(c2c(NC(=O)C1)cccc2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C12H14N2O3/c1-2-17-12(16)8-14-7-11(15)13-9-5-3-4-6-10(9)14/h3-6H,2,7-8H2,1H3,(H,13,15)
• InChIKey: VDWCBOWYLRLNMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(3-oxo-2,4-dihydroquinoxalin-1-yl)acetate
• Synonyms: ethyl 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)acetate

Database IDs

• MDL Number: MFCD11176348
• PubChem SID: 164329600
• PubChem CID: 292823

CALCULATED PROPERTIES

• Acid pKa: 13.158777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0010144
• LogD (pH = 7.4): 1.0010136
• Log P: 1.0010144
• Molar Refractivity: 64.3928 cm^3
• Polarizability: 23.781376 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.555

Product Information

• Purity: 95%