5-Benzotriazolecarboxylic Acid - ≥96%(HPLC) , CAS No.23814-12-2

CAS: 23814-12-2 Cat. No.: B152698 Molecular Weight: 163.14 EC Number: 627-916-9

GRADE & PURITY ≥96%(HPLC)

Synonyms

1H-1,2,3-benzotriazole-6-carboxylic acid | 2-(2-carboxyphenyl)benzoic acid | 5-Carboxybenzotriazole | 5-Benzotriazolecarboxylic Acid | 1H-benzo[d]-[1,2,3]triazole-5-carboxylic acid | 1H-Benzo[d][1,2,3]triazole-5-carboxylic acid | AKOS000268867 | C.I. Natu

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Benzotriazole-5-carboxylic acid was used as bifunctional ligand in solvent induced synthesis of diverse dimensional coordination assemblies of cupric benzotriazole-5-carboxylate.It was also used in hydrothermal synthesis of new coordination polymer, [Zn(Btca)(Phen)]n (H2Btca = benzotriazole-5-carboxylic acid, Phen = 1,10-phenanthroline).

Specifications

Synonyms

1H-1, 2, 3-benzotriazole-6-carboxylic acid | 2-(2-carboxyphenyl)benzoic acid | 5-Carboxybenzotriazole | 5-Benzotriazolecarboxylic Acid | 1H-benzo[d]-[1, 2, 3]triazole-5-carboxylic acid | 1H-Benzo[d][1, 2, 3]triazole-5-carboxylic acid | AKOS000268867 | C.I. Natu

Specifications & Purity

≥96%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%(HPLC)

Names and Identifiers

• Pubchem Sid: 488184738
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184738
• Canonical Smiles: C1=CC2=NNN=C2C=C1C(=O)O
• IUPAC Name: 2H-benzotriazole-5-carboxylic acid
• InChIKey: GUOVBFFLXKJFEE-UHFFFAOYSA-N
• 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)
• Isomeric SMILES: C1=CC2=NNN=C2C=C1C(=O)O
• WGK Germany: 3
• Molecular Weight: 163.14
• Reaxy-Rn: 39502153
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39502153&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzotriazoles

• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

DHFR Tclin Dihydrofolate reductase (3072 Activities)

Discover Target: DHFR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HCAR3 Tchem HM74 nicotinic acid GPCR (353 Activities)

Discover Target: HCAR3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hcar2 Hydroxycarboxylic acid receptor 2 (55 Activities)

Discover Target: Hcar2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in Dimethylformamide
• Sensitivity: air sensitive
• 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

References

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