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

• ChemBase ID: 259450
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: n1(c(=O)c(=O)[nH]c2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C10H8N2O4/c13-8(14)5-12-7-4-2-1-3-6(7)11-9(15)10(12)16/h1-4H,5H2,(H,11,15)(H,13,14)
• InChIKey: QBBQRMYAQGDFQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-1-yl)acetic acid
• IUPAC Traditional name: (2,3-dioxo-4H-quinoxalin-1-yl)acetic acid
• Synonyms: 2-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD11858055
• PubChem SID: 164315360
• PubChem CID: 12938664

CALCULATED PROPERTIES

• Acid pKa: 3.4743369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0426815
• LogD (pH = 7.4): -3.4095764
• Log P: -0.026344214
• Molar Refractivity: 54.1357 cm^3
• Polarizability: 20.009035 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.651

Product Information

• Purity: 95%