2-Ethynylbenzothiazole - ≥97% , CAS No.40176-80-5

CAS: 40176-80-5 Cat. No.: E303655 分子式: C₉H₅NS 分子量: 159.21 EC番号: 887-836-7

GRADE & PURITY ≥97%

Synonyms

EN300-107722 | MFCD08703599 | 2-ethynylbenzo[d]thiazole | D90592 | DTXSID20348794 | 2-ethynyl-benzo[d]thiazole | F2167-5012 | benzothiazole, 2-ethynyl- | AKOS006238562 | E1091 | 2-ethynylbenzothiazole | 2-ethynyl-1,3-benzothiazole | InChI=1/C9H5NS/c1-2-9-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

同義語

EN300-107722 | MFCD08703599 | 2-ethynylbenzo[d]thiazole | D90592 | DTXSID20348794 | 2-ethynyl-benzo[d]thiazole | F2167-5012 | benzothiazole, 2-ethynyl- | AKOS006238562 | E1091 | 2-ethynylbenzothiazole | 2-ethynyl-1,3-benzothiazole | InChI=1/C9H5NS/c1-2-9-

仕様と純度

≥97%

保管条件

Store at -20°C,Argon charged

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

≥97%

名前と識別子

• パブケム・シド: 504759690
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504759690
• カノニカル・スマイル: C#CC1=NC2=CC=CC=C2S1
• IUPAC Name: 2-ethynyl-1,3-benzothiazole
• InChIKey: ZLVCPVCGNOKHRF-UHFFFAOYSA-N
• INCHI: 1S/C9H5NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h1,3-6H
• 異性体SMILES: C#CC1=NC2=CC=CC=C2S1
• 分子量: 159.21
• Reaxy-Rn: 1210241
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1210241&ln=

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: Benzenoids Thiazoles Heteroaromatic compounds Azacyclic compounds Acetylides Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Acetylide - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - 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

関連ターゲット（人間）

HCT-116 (91556 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 感度: Air Sensitive,Heat Sensitive
• 融点（°C）: 41 °C
• 分子量: 159.210 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 159.014 Da
• Monoisotopic Mass: 159.014 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 193.000
• 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