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

CAS: 1274859-33-4 Cat. No.: V287831 Formule: C₁₅H₉FN₂S Poids moléculaire: 268.31 PubChem CID: 45103530

QUALITÉ & PURETÉ ≥98%

Synonyms

3-Fluoro-5-(2-methyl-5-benzothiazolyl)-benzonitrile | 3-fluoro-5-(2-methylbenzo[d]thiazol-5-yl)benzonitrile | VU0360223

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Spécifications

Synonymes

3-Fluoro-5-(2-methyl-5-benzothiazolyl)-benzonitrile | 3-fluoro-5-(2-methylbenzo[d]thiazol-5-yl)benzonitrile | VU0360223

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

Potent negative allosteric modulator of mGlu5(IC50= 61 nM). Displays no activity at mGlu1-4and mGlu7-8.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

504770554

Pubchem Sid Url

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

Sourires canoniques

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

Isomères SMILES

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

PubChem CID

45103530

Poids moléculaire

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
• Description: 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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMF: 16 mg/ml；DMF:PBS(pH7.2) (1:2): 0.33 mg/ml；DMSO: 10 mg/ml
• Poids moléculaire: 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