Olaquindox - analytical standard , CAS No.23696-28-8

CAS: 23696-28-8 Cat. No.: O114351 Molecular Weight: 263.25 EC Number: 245-832-7

GRADE & PURITY Analytical standard

Synonyms

DL-Alanine, N-acetyl- | DTXSID3040726 | Olaquindox [BAN:INN] | Tox21_112095 | 2-(2-hydroxyethylcarbamoyl)-3-methylquinoxaline 1,4-dioxide | p-Mentha-6,8-dien-2-yl propionate | Ethyl 2-hydroxypropionate | Olaquindox | OLAQUINDOX [MI] | CAS-23696-28-8 | AS-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DL-Alanine, N-acetyl- | DTXSID3040726 | Olaquindox [BAN:INN] | Tox21_112095 | 2-(2-hydroxyethylcarbamoyl)-3-methylquinoxaline 1, 4-dioxide | p-Mentha-6, 8-dien-2-yl propionate | Ethyl 2-hydroxypropionate | Olaquindox | OLAQUINDOX [MI] | CAS-23696-28-8 | AS-

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)NCCO
• IUPAC Name: N-(2-hydroxyethyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
• InChIKey: TURHTASYUMWZCC-UHFFFAOYSA-N
• INCHI: 1S/C12H13N3O4/c1-8-11(12(17)13-6-7-16)15(19)10-5-3-2-4-9(10)14(8)18/h2-5,16H,6-7H2,1H3,(H,13,17)
• Isomeric SMILES: CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)NCCO
• Molecular Weight: 263.25
• Reaxy-Rn: 758489
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=758489&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Alpha amino acids and derivatives N-acylethanolamines Benzenoids Vinylogous amides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Aminoxides Primary alcohols Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Quinoxaline - N-acylethanolamine - Benzenoid - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Alkanolamine - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Aminoxide - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Carbonyl group - Organic oxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Enterobacter cloacae (7976 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Klebsiella pneumoniae (43867 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Escherichia coli (133304 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 209°C
• Molecular Weight: 263.250 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 263.091 Da
• Monoisotopic Mass: 263.091 Da
• Topological Polar Surface Area: 95.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 421.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Su Yao, Jinxiao Du, Jieting Xiang, Shoulian Wei, Yanqing Liu, Hongwu Wang.  (2022)  A High Voltage Sonoelectrochemical Route for Preparation of Highly Oxidized Carbon Nanosheets with Excellent Electrocatalytic Property.  JOURNAL OF THE ELECTROCHEMICAL SOCIETY,  169  (7): (073505).  [PMID:] [10.1149/1945-7111/ac7dc8]

2. Zhenyu Lu, Yanhui Zhong, Gongke Li, Yufei Hu.  (2022)  Rapid analysis of quinoxalines in feeds by a fluorescence sensor based on tetraphenylmethane porous organic framework membrane.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2021.131350]

3. Xibin Liao, Yihui Chen, Meikang Lei, Chunyan Hou, Xie Li, Tingting Wang.  (2021)  Hydrophilic-interaction-based magnetically assisted matrix solid-phase dispersion extraction of carbadox and olaquindox in feeds.  JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE,  102  (5): (2080-2089).  [PMID:34599509] [10.1002/jsfa.11549]

4. Qingxiang Liu, Xuelian Hu, Xiaoxiao Dong, Peng Liu, Ning Zhang, Zhe Gao, Wenxiu Wang, Huiling Li, Shuo Wang, Xiuying Liu, Yiwei Tang.  (2024)  A reliable fluorescence “turn-on” aptasensor based on dual-emitting europium metal-organic frameworks for ultrasensitive and selective detection of sulfamethazine.  FOOD CHEMISTRY,      [PMID:38797097] [10.1016/j.foodchem.2024.139756]