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1H-Indazole-5-boronic acid hydrochloride , CAS No.1257738-46-7
Discover 1H-Indazole-5-boronic acid hydrochloride by Aladdin Scientific in for only $559.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
1257738-46-7 | 1H-Indazole-5-boronic acid hydrochloride | Indazole-5-boronic acid hydrochloride | 1H-indazol-5-ylboronic acid;hydrochloride | (1H-Indazol-5-yl)boronic acid hydrochloride | Indazole-5-boronic acid, HCl | DTXSID10674175 | AMY32788 | MFCD11867883 | AKOS0159603
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
Benzenoids Pyrazoles Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxygen compounds Hydrochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzopyrazole - Indazole - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Boronic acid derivative - Boronic acid - Azacycle - Organic metalloid salt - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Hydrochloride - 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
1H-indazol-5-ylboronic acid;hydrochloride
INCHI
InChI=1S/C7H7BN2O2.ClH/c11-8(12)6-1-2-7-5(3-6)4-9-10-7;/h1-4,11-12H,(H,9,10);1H
InChIKey
DQTQZKIAQNCGLW-UHFFFAOYSA-N
Smiles
B(C1=CC2=C(C=C1)NN=C2)(O)O.Cl
Isomeric SMILES
B(C1=CC2=C(C=C1)NN=C2)(O)O.Cl
WGK Germany
2
PubChem CID
46738022
Molecular Weight
198.41
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
198.420 g/mol
XLogP3
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
198.037 Da
Monoisotopic Mass
198.037 Da
Topological Polar Surface Area
69.100 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
167.000
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
2
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