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

• ChemBase ID: 30629
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: N1C(=O)C(Nc2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CC1Nc2ccccc2NC1=O
• InChI: InChI=1S/C10H10N2O3/c13-9(14)5-8-10(15)12-7-4-2-1-3-6(7)11-8/h1-4,8,11H,5H2,(H,12,15)(H,13,14)
• InChIKey: UCNFCRXGPQHQBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetic acid
• IUPAC Traditional name: (3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetic acid
• Synonyms: 2-(3-Oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetic acid; (3-Oxo-1,2,3,4-tetrahydro-quinoxalin-2-yl)-acetic acid

Database IDs

• CAS Number: 136584-14-0
• MDL Number: MFCD00219236
• PubChem SID: 160993936
• PubChem CID: 2783994

CALCULATED PROPERTIES

• Acid pKa: 4.163608
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0461239
• LogD (pH = 7.4): -2.7491663
• Log P: 0.31201565
• Molar Refractivity: 55.085 cm^3
• Polarizability: 19.880667 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%