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2H-Benzo[d][1，2，3]triazole-5-carboxylic acid - ≥97%, high purity , CAS No.49636-03-5
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzotriazoles
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzotriazoles
Alternative Parents
Benzenoids Triazoles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzotriazole - Benzenoid - Azole - Triazole - 1,2,3-triazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).
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
2H-benzotriazole-5-carboxylic acid
INCHI
InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10)
InChIKey
GUOVBFFLXKJFEE-UHFFFAOYSA-N
Smiles
C1=CC2=NNN=C2C=C1C(=O)O
Isomeric SMILES
C1=CC2=NNN=C2C=C1C(=O)O
Alternate CAS
23814-12-2,60932-58-3
MeSH Entry Terms
1H-benzotriazole-5-carboxylic acid;benzotriazole-5-COOH
Molecular Weight
163.13
Reaxy-Rn
39502153
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39502153&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
163.130 g/mol
XLogP3
0.500
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
163.038 Da
Monoisotopic Mass
163.038 Da
Topological Polar Surface Area
78.900 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
197.000
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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