5-ethynyl-1H-indazole - ≥97% , CAS No.403660-57-1

CAS: 403660-57-1 Cat. No.: E176404 分子式: C₉H₆N₂ 分子量: 142.161 EC番号: 960-188-3

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

• カノニカル・スマイル: C#CC1=CC2=C(C=C1)NN=C2
• IUPAC Name: 5-ethynyl-1H-indazole
• InChIKey: HITPFUFPRYAMGN-UHFFFAOYSA-N
• INCHI: 1S/C9H6N2/c1-2-7-3-4-9-8(5-7)6-10-11-9/h1,3-6H,(H,10,11)
• 異性体SMILES: C#CC1=CC2=C(C=C1)NN=C2
• 分子量: 142.161
• Reaxy-Rn: 18797747
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18797747&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzopyrazoles
      • Subclass Indazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzopyrazoles
• Subclass: Indazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indazoles
• Alternative Parents: Benzenoids Pyrazoles Heteroaromatic compounds Hydrazones Haloacetylenes and derivatives Azacyclic compounds Acetylides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indazole - Benzopyrazole - Benzenoid - Heteroaromatic compound - Pyrazole - Azole - Haloacetylene or derivatives - Acetylide - Azacycle - Hydrazone - 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 indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
• 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

化学的性質と物理的性質

• 分子量: 142.160 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 142.053 Da
• Monoisotopic Mass: 142.053 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 191.000
• 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