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3-(Tetrazol-5-yl)phenylboronic acid - 95%, high purity , CAS No.775351-30-9
Basic Description
Synonyms
775351-30-9 | 3-(TETRAZOL-5-YL)PHENYLBORONIC ACID | 3-(1H-Tetrazol-5-yl)phenylboronic Acid | 3-(2H-Tetrazol-5-yl)-phenyl-boronic acid | [3-(2H-tetrazol-5-yl)phenyl]boronic acid | 3-(1H-Tetrazol-5-yl)phenyl)boronic acid | 3-(2H-Tetrazol-5-yl)phenyl-boronic acid | MFCD11
Specifications & Purity
≥95%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Tetrazoles
Intermediate Tree Nodes
Not available
Direct Parent
Phenyltetrazoles and derivatives
Alternative Parents
Benzene and substituted derivatives Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenyltetrazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Boronic acid - Boronic acid derivative - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organic metalloid moeity - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.
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.
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
[3-(2H-tetrazol-5-yl)phenyl]boronic acid
INCHI
InChI=1S/C7H7BN4O2/c13-8(14)6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4,13-14H,(H,9,10,11,12)
InChIKey
XMJKBDSKRITXBW-UHFFFAOYSA-N
Smiles
B(C1=CC(=CC=C1)C2=NNN=N2)(O)O
Isomeric SMILES
B(C1=CC(=CC=C1)C2=NNN=N2)(O)O
PubChem CID
46737996
Molecular Weight
190
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
189.970 g/mol
XLogP3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
2
Exact Mass
190.066 Da
Monoisotopic Mass
190.066 Da
Topological Polar Surface Area
94.900 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
195.000
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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