GSK-7975A - Moligand™,≥98% , CAS No.1253186-56-9

CAS: 1253186-56-9 Cat. No.: G610729 Formula: C₁₈H₁₂F₅N₃O₂ Peso molecolare: 397.30

GRADE & PURITY Moligand™, ≥98%

Synonyms

example 36 [US20120053150A1] | GSK7975A

Storage

Store at 2-8°C

Shipped In

Wet ice

Panoramica

GSK-7975A is a potent and available CRAC channel inhibitor.

Specifications

Sinonimi

example 36 [US20120053150A1] | GSK7975A

Specifiche e purezza

Moligand™, ≥98%

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

C1=CC(=C(C(=C1)F)C(=O)NC2=NN(C=C2)CC3=C(C=C(C=C3)O)C(F)(F)F)F

IUPAC Name

2,6-difluoro-N-[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide

InChIKey

CPYTVBALBFSXSH-UHFFFAOYSA-N

INCHI

1S/C18H12F5N3O2/c19-13-2-1-3-14(20)16(13)17(28)24-15-6-7-26(25-15)9-10-4-5-11(27)8-12(10)18(21,22)23/h1-8,27H,9H2,(H,24,25,28)

Isomeri SMILES

C1=CC(=C(C(=C1)F)C(=O)NC2=NN(C=C2)CC3=C(C=C(C=C3)O)C(F)(F)F)F

Termini MeSH

2,6-difluoro-N-(1-(4-hydroxy-2-(trifluoromethyl)benzyl)-1H-pyrazol-3-yl)benzamide;GSK-7975A

Peso molecolare

397.30

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: 2-halobenzoic acids and derivatives Benzamides Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Fluorobenzenes Aryl fluorides Imidolactams Vinylogous halides Pyrazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Alkyl fluorides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Fluorobenzene - Phenol - Aryl fluoride - Aryl halide - Imidolactam - Azole - Heteroaromatic compound - Pyrazole - Vinylogous halide - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organooxygen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 397.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 397.085 Da
• Monoisotopic Mass: 397.085 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 540.000
• 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