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

• ChemBase ID: 17299
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)O)OC
• Canonical SMILES: COc1nc2ccccc2nc1CCC(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-17-12-10(6-7-11(15)16)13-8-4-2-3-5-9(8)14-12/h2-5H,6-7H2,1H3,(H,15,16)
• InChIKey: CTIQZKAWWUSNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyquinoxalin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(3-methoxyquinoxalin-2-yl)propanoic acid
• Synonyms: 3-(3-Methoxy-quinoxalin-2-yl)-propionic acid; 3-(3-methoxy-2-quinoxalinyl)propanoic acid

Database IDs

• CAS Number: 727682-53-3
• MDL Number: MFCD06013916
• PubChem SID: 160980606
• PubChem CID: 1520179

CALCULATED PROPERTIES

• Acid pKa: 3.9454098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12965797
• LogD (pH = 7.4): -1.497706
• Log P: 1.6920975
• Molar Refractivity: 59.7119 cm^3
• Polarizability: 24.609856 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false