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

CAS: 1274859-33-4 Cat. No.: V287831 分子式: C₁₅H₉FN₂S 分子量: 268.31 PubChem CID: 45103530

グレード＆純度 ≥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

仕様

同義語

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

仕様と純度

≥98%

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

パブケム・シド

504770554

パブケム・シド・ウル

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

カノニカル・スマイル

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

異性体SMILES

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

PubChem CID

45103530

分子量

268.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMF: 16 mg/ml；DMF:PBS(pH7.2) (1:2): 0.33 mg/ml；DMSO: 10 mg/ml
• 分子量: 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