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

CAS: 1274859-33-4 Cat. No.: V287831 Summenformel: C₁₅H₉FN₂S Molekulargewicht: 268.31 PubChem CID: 45103530

GRADE & PURITY ≥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

Specifications

Synonyme

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

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

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

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

504770554

Pubchem Sid Url

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

Kanonisches Lächeln

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

Isomere SMILES

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

PubChem CID

45103530

Molekulargewicht

268.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMF: 16 mg/ml；DMF:PBS(pH7.2) (1:2): 0.33 mg/ml；DMSO: 10 mg/ml
• Molekulargewicht: 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