5-Oxo-5-(3-oxo-3,4-dihydroquinoxalin-1(2H)-yl)pentanoic acid
Basic information
- CAS
436088-60-7- Standard SMILES
O=C(O)CCCC(=O)N1CC(=O)Nc2ccccc21- InChIKey
PYBOGZOEUKPEOT-UHFFFAOYSA-N- Molecular formula
- C13H14N2O4
- Average molar mass
- 262.26 g/mol
- Monoisotopic mass
- 262.09535693
Names & identifiers
- Preferred name
- 5-Oxo-5-(3-oxo-3,4-dihydroquinoxalin-1(2H)-yl)pentanoic acid
- IUPAC
- 5-oxo-5-(3-oxo-2,4-dihydroquinoxalin-1-yl)pentanoic acid
- English name
- 5-Oxo-5-(3-oxo-3,4-dihydro-2 H-quinoxalin-1-yl)-pentanoic acid
- Molecular formula
- C13H14N2O4
- Molecular weight
- 262.26
Names & synonyms
436088-60-75-Oxo-5-(3-oxo-3,4-dihydroquinoxalin-1(2H)-yl)pentanoic acid5-Oxo-5-(3-oxo-3,4-dihydro-2H-quinoxalin-1-yl)-pentanoic acid5-oxo-5-(3-oxo-2,4-dihydroquinoxalin-1-yl)pentanoic acid5-oxo-5-(3-oxo-3,4-dihydro-2h-quinoxalin-1-yl)pentanoic acid5-oxo-5-(3-oxo-3,4-dihydro-2 h-quinoxalin-1-yl)-pentanoic acid5-oxo-5-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)pentanoic acid5-oxo-5-(3-oxo(1,2,4-trihydroquinoxalinyl))pentanoic acidMLS000068118Oprea1_429425Oprea1_535520CHEMBL1389535
Show more names
TIMTEC-BB SBB0120781(2H)-Quinoxalinepentanoic acid, 3,4-dihydro-δ,3-dioxo-
DTXSID30349393HMS1697C14HMS2180L03SBB012078AKOS000300576SMR000012559ST069841SR-01000325165
Database identifiers
- CAS
436088-60-7- PubChem CID
- 644699
- DTXSID
DTXSID30349393- ChEMBL
CHEMBL1389535
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 86.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 383
Physicochemical properties
- Boiling point
- 638.5 · 638.5±50.0 °C(Predicted)
- Density
- 1.343 · 1.343±0.06 g/cm3(Predicted)
- pka
- 4.63 · 4.63±0.10(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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