2-(2-oxo-1,2-dihydroquinoxalin-1-yl)acetic acid

• ChemBase ID: 238028
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: n1(c(=O)cnc2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C10H8N2O3/c13-9-5-11-7-3-1-2-4-8(7)12(9)6-10(14)15/h1-5H,6H2,(H,14,15)
• InChIKey: YFIBGUQZEPGFHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-1,2-dihydroquinoxalin-1-yl)acetic acid
• IUPAC Traditional name: (2-oxoquinoxalin-1-yl)acetic acid
• Synonyms: (2-oxoquinoxalin-1(2H)-yl)acetic acid

Database IDs

• CAS Number: 63642-41-1
• MDL Number: MFCD06357901
• PubChem SID: 164293938
• PubChem CID: 2512757

CALCULATED PROPERTIES

• Acid pKa: 3.4586215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4289815
• LogD (pH = 7.4): -2.7840545
• Log P: 0.6036223
• Molar Refractivity: 53.6654 cm^3
• Polarizability: 19.44853 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 199°C
• Hydrophobicity(logP): 0.384

Product Information

• Purity: 95%