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

CAS: 1274859-33-4 Cat. No.: V287831 분자식: C₁₅H₉FN₂S 분자량: 268.31 PubChem CID: 45103530

등급 & 순도 ≥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

사양

동의어

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

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

Pubchem Sid

504770554

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

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

PubChem CID

45103530

분자량

268.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

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