Clonixin - ≥98%(HPLC) , CAS No.17737-65-4

CAS: 17737-65-4 Cat. No.: C153377 Peso molecular: 262.69 Número EC: 241-730-1

GRADE & PURITY ≥98%(HPLC)

Synonyms

2-[(3-Chloro-2-methylphenyl)amino]nicotinic Acid | 2-(3-Chloro-o-toluidino)nicotinic Acid | 2-[(3-Chloro-2-methylphenyl)amino]-3-pyridinecarboxylic acid, CBA 93626, Chlonixin, Clonixic acid, Clonixin, Clonixine, NSC 335505, Sch 10304

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-[(3-Chloro-2-methylphenyl)amino]nicotinic Acid | 2-(3-Chloro-o-toluidino)nicotinic Acid | 2-[(3-Chloro-2-methylphenyl)amino]-3-pyridinecarboxylic acid, CBA 93626, Chlonixin, Clonixic acid, Clonixin, Clonixine, NSC 335505, Sch 10304

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488183083
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183083
• Sonrisas canónicas: CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)O
• IUPAC Name: 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid
• InChIKey: CLOMYZFHNHFSIQ-UHFFFAOYSA-N
• INCHI: 1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)
• Isómeros SMILES: CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)O
• WGK Alemania: 3
• RTECS: QT0960000
• Peso molecular: 262.69
• Reaxy-Rn: 483212
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=483212&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Aniline and substituted anilines Toluenes Aminopyridines and derivatives Chlorobenzenes Aryl chlorides Imidolactams Vinylogous amides Heteroaromatic compounds Amino acids Secondary amines Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Aniline or substituted anilines - Aminopyridine - Chlorobenzene - Toluene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
• External Descriptors: organochlorine compound - aminopyridine - pyridinemonocarboxylic acid

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

Objetivos asociados (humanos)

DHODH Tclin Dihydroorotate dehydrogenase (2737 Activities)

Discover Target: DHODH

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

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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

THP-1 (11052 Activities)

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U-937 (7138 Activities)

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

UGT2B7 Tchem UDP-glucuronosyltransferase 2B7 (787 Activities)

Discover Target: UGT2B7

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

UGT1A3 Tbio UDP-glucuronosyltransferase 1-3 (217 Activities)

Discover Target: UGT1A3

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

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

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

Luciferin 4-monooxygenase (66902 Activities)

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Dimethylformamide
• Punto de fusión (°C): 242 °C
• Peso molecular: 262.690 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 262.051 Da
• Monoisotopic Mass: 262.051 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 301.000
• 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

Referencias

1. Kai Ni, Bo Che, Rong Gu, Chunhong Wang, Hongyang Xu, Huiduo Li, Shiyan Cen, Mingzhi Luo, Linhong Deng.  (2024)  BitterDB database analysis plus cell stiffness screening identify flufenamic acid as the most potent TAS2R14-based relaxant of airway smooth muscle cells for therapeutic bronchodilation.  Theranostics,      [PMID:38389834] [10.7150/thno.92492]

2. Yuzhe Wang, Lu sheng, Lin Bu, Huijuan Li, Jianxin Wu, Qing Huang.  (2026)  A novel epidermal mimicking phospholipid vesicle-based permeation assay: EpiPVPA for in vitro permeation evaluation.  INTERNATIONAL JOURNAL OF PHARMACEUTICS,      [PMID:41558553] [10.1016/j.ijpharm.2026.126595]