3-(3-hydroxyquinoxalin-2-yl)propanoic acid

• ChemBase ID: 12667
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)O)O
• Canonical SMILES: OC(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C11H10N2O3/c14-10(15)6-5-9-11(16)13-8-4-2-1-3-7(8)12-9/h1-4H,5-6H2,(H,13,16)(H,14,15)
• InChIKey: HROJWOXFEZYMGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyquinoxalin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(3-hydroxyquinoxalin-2-yl)propanoic acid
• Synonyms: 3-(3-hydroxyquinoxalin-2-yl)propanoic acid; 3-(3-Oxo-3,4-dihydro-quinoxalin-2-yl)-propionic acid

Database IDs

• CAS Number: 7712-28-9
• MDL Number: MFCD00843539; MFCD01820403
• PubChem SID: 160975974
• PubChem CID: 151480

CALCULATED PROPERTIES

• Acid pKa: 3.8482723
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.11107791
• LogD (pH = 7.4): -1.6942744
• Log P: 1.5462035
• Molar Refractivity: 55.2296 cm^3
• Polarizability: 22.700178 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false