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1-(2,2-Diethoxyethyl)pyrazole-4-boronic acid - 95%, high purity , CAS No.1217501-20-6
Basic Description
Synonyms
1-(2,2-Diethoxyethyl)pyrazole-4-boronic acid | 1217501-20-6 | [1-(2,2-diethoxyethyl)pyrazol-4-yl]boronic acid | 1-(2,2-Diethoxyethyl)-1H-pyrazol-4-ylboronic acid | [1-(2,2-Diethoxyethyl)-1H-pyrazol-4-yl]boronic acid | SCHEMBL2555297 | DTXSID90675367 | MFCD12756418 | AKOS
Specifications & Purity
≥95%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Pyrazoles
Intermediate Tree Nodes
Not available
Direct Parent
Pyrazoles
Alternative Parents
Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Heteroaromatic compound - Pyrazole - Boronic acid - Boronic acid derivative - Azacycle - Organic metalloid salt - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyrazoles. These are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon 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.
Names and Identifiers
IUPAC Name
[1-(2,2-diethoxyethyl)pyrazol-4-yl]boronic acid
INCHI
InChI=1S/C9H17BN2O4/c1-3-15-9(16-4-2)7-12-6-8(5-11-12)10(13)14/h5-6,9,13-14H,3-4,7H2,1-2H3
InChIKey
QXGDFMFEWNRPLV-UHFFFAOYSA-N
Smiles
B(C1=CN(N=C1)CC(OCC)OCC)(O)O
Isomeric SMILES
B(C1=CN(N=C1)CC(OCC)OCC)(O)O
PubChem CID
46739784
Molecular Weight
228.1
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
228.060 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
7
Exact Mass
228.128 Da
Monoisotopic Mass
228.128 Da
Topological Polar Surface Area
76.700 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
190.000
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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