3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid

• ChemBase ID: 113369
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1c(c(=O)[nH]c2c1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc2ccccc2[nH]c1=O
• 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-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(3-oxo-4H-quinoxalin-2-yl)propanoic acid
• Synonyms: 3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid; 3-(3-Oxo-3,4-dihydro-quinoxalin-2-yl)-propionic acid

Database IDs

• CAS Number: 7712-28-9
• MDL Number: MFCD01820403; MFCD00843539
• PubChem SID: 162098547
• PubChem CID: 151480

CALCULATED PROPERTIES

• Acid pKa: 3.8190744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.63204753
• LogD (pH = 7.4): -2.200726
• Log P: 1.053818
• Molar Refractivity: 59.8479 cm^3
• Polarizability: 21.276222 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Partition Coefficient: 0.82653
• Hydrophobicity(logP): 0.066

Product Information

• Purity: 95%; 95+%