2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)acetic acid

• ChemBase ID: 273144
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: N1(c2c(NC(=O)C1)cccc2)CC(=O)O
• Canonical SMILES: O=C1CN(CC(=O)O)c2c(N1)cccc2
• InChI: InChI=1S/C10H10N2O3/c13-9-5-12(6-10(14)15)8-4-2-1-3-7(8)11-9/h1-4H,5-6H2,(H,11,13)(H,14,15)
• InChIKey: SXJZOGPXQRFWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)acetic acid
• IUPAC Traditional name: (3-oxo-2,4-dihydroquinoxalin-1-yl)acetic acid
• Synonyms: 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD00612487
• PubChem SID: 164329054
• PubChem CID: 3101125

CALCULATED PROPERTIES

• Acid pKa: 3.9449124
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0641247
• LogD (pH = 7.4): -2.6914978
• Log P: 0.49831238
• Molar Refractivity: 54.8751 cm^3
• Polarizability: 19.879595 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.638

Product Information

• Purity: 95%