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1-(2,2-Diethoxyethyl)pyrazole-4-boronic acid, pinacol ester - 96%, high purity , CAS No.1256359-25-7
Basic Description
Synonyms
1256359-25-7 | 1-(2,2-Diethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole | 1-(2,2-Diethoxyethyl)pyrazole-4-boronic acid, pinacol ester | 1-(2,2-diethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole | DTXSID80682247 | MFCD162
Specifications & Purity
≥96%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Boronic acid derivatives
Subclass
Boronic acid esters
Intermediate Tree Nodes
Not available
Direct Parent
Boronic acid esters
Alternative Parents
Pyrazoles Heteroaromatic compounds Dioxaborolanes Oxacyclic compounds Organic metalloid salts Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Azole - Boronic acid ester - 1,3,2-dioxaborolane - Pyrazole - Heteroaromatic compound - Oxacycle - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Acetal - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as boronic acid esters. These are compounds comprising the boronic acid ester functional group RN(X)OR' (R,R'=alkyl, aryl; X= any O, N, Hal residue).
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
1-(2,2-diethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
INCHI
InChI=1S/C15H27BN2O4/c1-7-19-13(20-8-2)11-18-10-12(9-17-18)16-21-14(3,4)15(5,6)22-16/h9-10,13H,7-8,11H2,1-6H3
InChIKey
XOJUUYBIPJNLCT-UHFFFAOYSA-N
Smiles
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC(OCC)OCC
Isomeric SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC(OCC)OCC
Molecular Weight
310.2
Reaxy-Rn
37838653
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37838653&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
310.200 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
7
Exact Mass
310.206 Da
Monoisotopic Mass
310.206 Da
Topological Polar Surface Area
54.700 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
345.000
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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