VU 0360223 - ≥98% , CAS No.1274859-33-4

CAS: 1274859-33-4 Cat. No.: V287831 Fórmula: C₁₅H₉FN₂S Peso molecular: 268.31 PubChem CID: 45103530

GRAU & PUREZA ≥98%

Synonyms

3-Fluoro-5-(2-metil-5-benzotiazolil)-benzonitrilo | 3-fluoro-5-(2-metilbenzo[d]tiazol-5-il)benzonitrilo | VU0360223

Storage

Armazenar a -20°C

Shipped In

Arca de gelo + almofadas de gelo

Especificações

Sinónimos

3-Fluoro-5-(2-metil-5-benzotiazolil)-benzonitrilo | 3-fluoro-5-(2-metilbenzo[d]tiazol-5-il)benzonitrilo | VU0360223

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Potente modulador alostérico negativo de mGlu5 (IC50= 61 nM). Não apresenta atividade em mGlu1-4 e mGlu7-8.

Condições de armazenamento de armazenamento

Armazenar a -20°C

Enviado em

Arca de gelo + almofadas de gelo

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504770554

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504770554

Sorrisos canónicos

CC1=NC2=C(S1)C=CC(=C2)C3=CC(=CC(=C3)C#N)F

IUPAC Name

3-fluoro-5-(2-methyl-1,3-benzothiazol-5-yl)benzonitrile

InChIKey

WDHYUBIJZHYUOV-UHFFFAOYSA-N

INCHI

1S/C15H9FN2S/c1-9-18-14-7-11(2-3-15(14)19-9)12-4-10(8-17)5-13(16)6-12/h2-7H,1H3

SMILES isoméricas

CC1=NC2=C(S1)C=CC(=C2)C3=CC(=CC(=C3)C#N)F

PubChem CID

45103530

Peso molecular

268.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzonitriles Fluorobenzenes Aryl fluorides Thiazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Benzonitrile - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Nitrile - Carbonitrile - Azacycle - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMF: 16 mg/ml；DMF:PBS(pH7.2) (1:2): 0.33 mg/ml；DMSO: 10 mg/ml
• Peso molecular: 268.310 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 268.047 Da
• Monoisotopic Mass: 268.047 Da
• Topological Polar Surface Area: 64.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 380.000
• 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