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1-(1H-indazol-4-yl)ethanone - ≥95%, high purity , CAS No.1159511-21-3
Basic Description
Synonyms
PS-4801 | 1-(1H-Indazol-4-yl)ethan-1-one, 4-Ethanoyl-1H-indazole | 1-(1H-Indazol-4-yl)ethanone | 1-(1H-Indazol-4-yl)-ethanone | PB20661 | 1159511-21-3 | 1-(1H-Indazol-4-yl)ethan-1-one | ETHANONE, 1-(1H-INDAZOL-4-YL)- | W-204864 | 4-Acetyl-1H-indazole | AK
Specifications & Purity
≥95%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzopyrazoles
Subclass
Indazoles
Intermediate Tree Nodes
Not available
Direct Parent
Indazoles
Alternative Parents
Acetophenones Aryl alkyl ketones Pyrazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Acetophenone - Benzopyrazole - Indazole - Aryl ketone - Aryl alkyl ketone - Benzenoid - Heteroaromatic compound - Pyrazole - Azole - Ketone - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
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.
Names and Identifiers
IUPAC Name
1-(1H-indazol-4-yl)ethanone
INCHI
InChI=1S/C9H8N2O/c1-6(12)7-3-2-4-9-8(7)5-10-11-9/h2-5H,1H3,(H,10,11)
InChIKey
KNEPJECVXQDROO-UHFFFAOYSA-N
Smiles
CC(=O)C1=C2C=NNC2=CC=C1
Isomeric SMILES
CC(=O)C1=C2C=NNC2=CC=C1
Molecular Weight
160.18
Reaxy-Rn
52773152
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=52773152&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
160.170 g/mol
XLogP3
1.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
160.064 Da
Monoisotopic Mass
160.064 Da
Topological Polar Surface Area
45.800 Ų
Heavy Atom Count
12
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
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