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

• ChemBase ID: 11437
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: N1(c2c(NC(=O)C1)cccc2)C(=O)CCC(=O)O
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)CCC(=O)O
• InChI: InChI=1S/C12H12N2O4/c15-10-7-14(11(16)5-6-12(17)18)9-4-2-1-3-8(9)13-10/h1-4H,5-7H2,(H,13,15)(H,17,18)
• InChIKey: IIOKITZBLHGWJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 462068-46-8
• MDL Number: MFCD02737889
• PubChem SID: 160974744
• PubChem CID: 3146205

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.9274924
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7402833
• LogD (pH = 7.4): -3.3602512
• Log P: -0.1610756
• Molar Refractivity: 63.2341 cm^3
• Polarizability: 23.651478 Å^3
• Polar Surface Area: 86.71 Å^2

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.422

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%