2-Quinoxalinecarboxylic acid - CAS 879-65-2

Catalog:	BB038703
Product Name:	2-Quinoxalinecarboxylic acid
CAS:	879-65-2
Synonyms:	quinoxaline-2-carboxylic acid

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Computed Properties

IUPAC Name:	quinoxaline-2-carboxylic acid
Description:	2-Quinoxalinecarboxylic acid (CAS# 879-65-2) is a residue of Carbadox (C175825) which is an antimicrobial drug.
Molecular Weight:	174.16
Molecular Formula:	C9H6N2O2
Canonical SMILES:	C1=CC=C2C(=C1)N=CC(=N2)C(=O)O
InChI:	InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)
InChI Key:	UPUZGXILYFKSGE-UHFFFAOYSA-N
Boiling Point:	355.1 °C at 760 mmHg
Melting Point:	208 °C (dec.)
Purity:	98 %
Density:	1.421 g/cm³
Appearance:	Yellowish-green crystalline powder
Storage:	0-6 °C
MDL:	MFCD00012334
LogP:	1.32800

Publication Number	Title	Priority Date
CN-113313159-A	High-throughput cluster analysis method for veterinary drugs	20210524
CN-111999372-A	Micro-droplet electrospray device and method capable of screening quinoxaline derivative synthesis conditions at high flux	20200709
WO-2021206876-A1	Inhibitors of norovirus and coronavirus replication	20200410
WO-2021195319-A1	PHARMACEUTICAL CARRIERS CAPABLE OF pH DEPENDENT RECONSTITUTION AND- METHODS FOR MAKING AND USING SAME	20200326
WO-2021182457-A1	Novel 3,5-diaminobenzoic acid compound, and pin1 inhibitor and therapeutic agent for inflammatory diseases using same	20200312

PMID	Publication Date	Title	Journal
22446782	20120615	Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), NBO and HOMO-LUMO analysis of 2-quinoxaline carboxylic acid	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
22204872	20120115	Determination of Carbadox and metabolites of Carbadox and Olaquindox in muscle tissue using high performance liquid chromatography-tandem mass spectrometry	Journal of chromatography. B, Analytical technologies in the biomedical and life sciences
22423958	20120101	Development and validation of an immunochromatographic assay for the rapid detection of quinoxaline-2-carboxylic acid, the major metabolite of carbadox in the edible tissues of pigs	Food additives & contaminants. Part A, Chemistry, analysis, control, exposure & risk assessment
22784097	20120101	Mass spectrometric analysis of muscle samples to detect potential antibiotic growth promoter misuse in broiler chickens	Food additives & contaminants. Part A, Chemistry, analysis, control, exposure & risk assessment
21827237	20111101	Development and validation of an indirect competitive enzyme-linked immunosorbent assay for monitoring quinoxaline-2-carboxylic acid in the edible tissues of animals	Food additives & contaminants. Part A, Chemistry, analysis, control, exposure & risk assessment

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
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[87-88-7]
Chloranilic acid
[70199-62-1]
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[35153-16-3]
(Z)-10-Tetradecenyl Acetate
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

Quinoxalines

[15804-19-0]
2,3-Dihydroxyquinoxaline
[32601-86-8]
2-Chloro-3-methylquinoxaline
[2227206-68-8]
5-Bromo-8-chloroquinoxaline
[3476-89-9]
1,2,3,4-Tetrahydroquinoxaline
[6344-72-5]
6-Methylquinoxaline
[1427391-09-0]
7-Bromo-1-methyl-1,2,3,4-tetrahydroquinoxaline

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	208
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	174.042927438
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	174.042927438
Rotatable Bond Count:	1
Topological Polar Surface Area:	63.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6