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5-Benzoyl-1H-1,3-benzodiazole - 98%, high purity , CAS No.82326-53-2
Basic Description
Synonyms
82326-53-2 | (1H-Benzo[d]imidazol-5-yl)(phenyl)methanone | 5-Benzoyl-1H-1,3-benzodiazole | 3H-benzimidazol-5-yl(phenyl)methanone | SMR000011005 | (1H-Benzoimidazol-5-yl)-phenyl-methanone | MLS000034982 | 5-benzoylbenzimidazole | 6-benzoylbenzimidazole | BAS 02064111 | CHEMBL
Specifications & Purity
≥98%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzophenones
Intermediate Tree Nodes
Not available
Direct Parent
Benzophenones
Alternative Parents
Aryl-phenylketones Benzimidazoles Benzoyl derivatives Imidazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzophenone - Aryl-phenylketone - Benzimidazole - Benzoyl - Aryl ketone - Heteroaromatic compound - Azole - Imidazole - Ketone - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
3H-benzimidazol-5-yl(phenyl)methanone
INCHI
InChI=1S/C14H10N2O/c17-14(10-4-2-1-3-5-10)11-6-7-12-13(8-11)16-9-15-12/h1-9H,(H,15,16)
InChIKey
CGVCBANYMPJILL-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N=CN3
Isomeric SMILES
C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N=CN3
Molecular Weight
222.2
Reaxy-Rn
15209174
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15209174&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
222.240 g/mol
XLogP3
3.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
222.079 Da
Monoisotopic Mass
222.079 Da
Topological Polar Surface Area
45.800 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
286.000
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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