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

• ChemBase ID: 115884
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N1C(=O)C(Nc2c1cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)CC1Nc2ccccc2NC1=O
• InChI: InChI=1S/C11H12N2O3/c1-16-10(14)6-9-11(15)13-8-5-3-2-4-7(8)12-9/h2-5,9,12H,6H2,1H3,(H,13,15)
• InChIKey: JRQLPLNTXLZLIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate
• Synonyms: methyl (3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetate

Database IDs

• MDL Number: MFCD08689446
• PubChem SID: 162100739
• PubChem CID: 21027845

CALCULATED PROPERTIES

• Acid pKa: 13.091771
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4578772
• LogD (pH = 7.4): 0.45790848
• Log P: 0.45790973
• Molar Refractivity: 59.8541 cm^3
• Polarizability: 21.950918 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.342

Product Information

• Purity: 95+%