4-ethynyl-1H-indazole - ≥97% , CAS No.1093847-83-6

CAS: 1093847-83-6 Cat. No.: E626838 Formula: C₉H₆N₂ Peso molecolare: 142.16 Numero EC: 865-075-1 PubChem CID: 57659247

GRADE & PURITY ≥97%

Synonyms

SY313562 | 4-ETHYNYL-1H-INDAZOLE | P12797 | SCHEMBL4061625 | EN300-7417187 | Z1322793831 | 1093847-83-6 | AS-78745 | PB30408 | MFCD20527780

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

SY313562 | 4-ETHYNYL-1H-INDAZOLE | P12797 | SCHEMBL4061625 | EN300-7417187 | Z1322793831 | 1093847-83-6 | AS-78745 | PB30408 | MFCD20527780

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: C#CC1=C2C=NNC2=CC=C1
• IUPAC Name: 4-ethynyl-1H-indazole
• InChIKey: VMCKZKKJPWCQIR-UHFFFAOYSA-N
• INCHI: 1S/C9H6N2/c1-2-7-4-3-5-9-8(7)6-10-11-9/h1,3-6H,(H,10,11)
• Isomeri SMILES: C#CC1=C2C=NNC2=CC=C1
• CAS alternativo: 1093847-83-6
• PubChem CID: 57659247
• Peso molecolare: 142.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrazoles
• Subclass: Indazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indazoles
• Alternative Parents: Benzenoids Pyrazoles Heteroaromatic compounds Azacyclic compounds Acetylides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indazole - Benzopyrazole - Benzenoid - Heteroaromatic compound - Pyrazole - Azole - Acetylide - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 142.160 g/mol
• XLogP3: 1.800
• 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