3,4-Dihydro-3-oxo-2-quinoxalinecarboxylic acid
Basic information
- CAS
1204-75-7- Standard SMILES
O=C(O)c1nc2ccccc2[nH]c1=O- InChIKey
NMOWGWOAPRKWIR-UHFFFAOYSA-N- Molecular formula
- C9H6N2O3
- Average molar mass
- 190.16 g/mol
- Monoisotopic mass
- 190.03784206
Overview
structure given in first source
Names & identifiers
- Preferred name
- 3,4-Dihydro-3-oxo-2-quinoxalinecarboxylic acid
- IUPAC
- 3-oxo-4H-quinoxaline-2-carboxylic acid
- English name
- 3-Hydroxy-2-quinoxalinecarboxylic acid
- Molecular formula
- C9H6N2O3
- Molecular weight
- 190.16
Names & synonyms
1204-75-73-Hydroxy-2-quinoxalinecarboxylic acid3,4-Dihydro-3-oxo-2-quinoxalinecarboxylic acid2-Quinoxalinecarboxylic acid, 3,4-dihydro-3-oxo-DTXSID60152852RefChem:502353DTXCID70753433-Hydroxyquinoxaline-2-carboxylic acid3-Oxo-3,4-dihydroquinoxaline-2-carboxylic acid3-oxo-4H-quinoxaline-2-carboxylic acid2-Quinoxalinecarboxylic acid, 3-hydroxy-MFCD00006726
Show more names
TIMTEC-BB SBB0036593-HYDROXY-2-QUINOXALINECARBOXYLIC ACID 98%3-Hydroxy-2-quinoxalinecarboxylic acid,98%3-Hydroxy-2-quinoxalinecarboxylic acid, 98% 5GR3-hydroxyquinoxaline-2-carboxylic acid(SALTDATA: FREE)
NSC34263NSC-342633-oxo-4-hydroquinoxaline-2-carboxylic acidEINECS 214-877-4MFCD01457358NSC 34263azaquinolone carboxylic3,4-Dihydro-3-oxoquinoxaline-2-carboxylic acid
Database identifiers
- CAS
1204-75-7- PubChem CID
- 71001
- DTXSID
DTXSID60152852- UNII
- 8Y9CU8XT6P
- EC Number
- 214-877-4
- Nikkaji
- J145.215K
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 78.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 311
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Other Nitrogen Rings
Physical DescriptionSolid; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- 267 · 267-268 °C (lit.)
- Boiling point
- 325.64 °C · 325.64°C (rough estimate)
- Density
- 1.3907 · 1.3907 (rough estimate)
- refractive index
- 1.557 · 1.5570 (estimate)
- pka
- 0.94 · 0.94±0.20(Predicted)
- form
- Powder and Chunks
- color
- Green-yellow
- InChI
- 1S/C9H6N2O3/c12-8-7(9(13)14)10-5-3-1-2-4-6(5)11-8/h1-4H,(H,11,12)(H,13,14)
- InChIKey
- NMOWGWOAPRKWIR-UHFFFAOYSA-N
- SMILES
- OC(=O)c1nc2ccccc2nc1O
- FDA UNII
- 8 Y9CU8XT6P · 8Y9CU8XT6P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryAn irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3-Hydroxy-2-quinoxalinecarboxylic acid was used to study the sorption of ionizable organic compounds to an estuarine sediment. It was used in the preparation of Zinc(II)-quinoxaline complexes which was characterized by X-ray crystallography and fluorescence spectroscopy.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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