5-oxo-5-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)pentanoic acid

• ChemBase ID: 11517
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: N1(c2c(NC(=O)C1)cccc2)C(=O)CCCC(=O)O
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)CCCC(=O)O
• InChI: InChI=1S/C13H14N2O4/c16-11-8-15(12(17)6-3-7-13(18)19)10-5-2-1-4-9(10)14-11/h1-2,4-5H,3,6-8H2,(H,14,16)(H,18,19)
• InChIKey: PYBOGZOEUKPEOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-5-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)pentanoic acid
• IUPAC Traditional name: 5-oxo-5-(3-oxo-2,4-dihydroquinoxalin-1-yl)pentanoic acid
• Synonyms: 5-Oxo-5-(3-oxo-3,4-dihydro-2H-quinoxalin-1-yl)-pentanoic acid

Database IDs

• CAS Number: 436088-60-7
• MDL Number: MFCD03043316
• PubChem SID: 160974824
• PubChem CID: 644699

CALCULATED PROPERTIES

• Acid pKa: 3.960475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2639713
• LogD (pH = 7.4): -2.897812
• Log P: 0.28349304
• Molar Refractivity: 67.8351 cm^3
• Polarizability: 25.476578 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false