ethyl 2-(3-hydroxyquinoxalin-2-yl)propanoate

• ChemBase ID: 119177
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(nc2c(nc1O)cccc2)C(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(c1nc2ccccc2nc1O)C
• InChI: InChI=1S/C13H14N2O3/c1-3-18-13(17)8(2)11-12(16)15-10-7-5-4-6-9(10)14-11/h4-8H,3H2,1-2H3,(H,15,16)
• InChIKey: CVOVFRILKMNGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-hydroxyquinoxalin-2-yl)propanoate
• IUPAC Traditional name: ethyl 2-(3-hydroxyquinoxalin-2-yl)propanoate
• Synonyms: ethyl 2-(3-hydroxyquinoxalin-2-yl)propanoate

Database IDs

• PubChem SID: 162107351
• PubChem CID: 599428

CALCULATED PROPERTIES

• Acid pKa: 10.919309
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6592498
• LogD (pH = 7.4): 2.659128
• Log P: 2.6592574
• Molar Refractivity: 64.7726 cm^3
• Polarizability: 26.62951 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true