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2-(Tetrahydro-2H-Pyran-2-Yl)-4-(4，4，5，5-Tetramethyl-1，3，2-Dioxaborolan-2-Yl)-2H-Indazole - ≥97%, high purity , CAS No.1146955-35-2
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzopyrazoles
Subclass
Indazoles
Intermediate Tree Nodes
Not available
Direct Parent
Indazoles
Alternative Parents
Oxanes Benzenoids Pyrazoles Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzopyrazole - Indazole - Oxane - Benzenoid - Azole - Boronic acid ester - 1,3,2-dioxaborolane - Pyrazole - Heteroaromatic compound - Boronic acid derivative - Organic metalloid salt - Azacycle - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Organic nitrogen compound - 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
2-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
INCHI
InChI=1S/C18H25BN2O3/c1-17(2)18(3,4)24-19(23-17)14-8-7-9-15-13(14)12-21(20-15)16-10-5-6-11-22-16/h7-9,12,16H,5-6,10-11H2,1-4H3
InChIKey
RSQIEDANVHBVHU-UHFFFAOYSA-N
Smiles
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC3=NN(C=C23)C4CCCCO4
Isomeric SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC3=NN(C=C23)C4CCCCO4
PubChem CID
25268843
Molecular Weight
328.21
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
328.200 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
328.196 Da
Monoisotopic Mass
328.196 Da
Topological Polar Surface Area
45.500 Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
457.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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