(1-((2-(Trimethylsilyl)ethoxy)methyl)-1H-pyrazol-5-yl)boronic acid - ≥95% , CAS No.188978-71-4

CAS: 188978-71-4 Cat. No.: T587853 Molecular Weight: 242.16 PubChem CID: 21874652

GRADE & PURITY ≥95%

Synonyms

SCHEMBL1501700 | UEDFWLZMMDKEDO-UHFFFAOYSA-N | E84884 | 1-(2-(trimethylsilyl)ethoxymethyl)-1H-pyrazol-5-ylboronic acid | 1-[2-(trimethylsilyl)ethoxymethyl]-pyrazole-5-boronic acid | 1-[2-(Trimethylsilyl)ethoxymethyl]pyrazole-5-boronic acid | A880480 | AKO

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

SCHEMBL1501700 | UEDFWLZMMDKEDO-UHFFFAOYSA-N | E84884 | 1-(2-(trimethylsilyl)ethoxymethyl)-1H-pyrazol-5-ylboronic acid | 1-[2-(trimethylsilyl)ethoxymethyl]-pyrazole-5-boronic acid | 1-[2-(Trimethylsilyl)ethoxymethyl]pyrazole-5-boronic acid | A880480 | AKO

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=CC=NN1COCC[Si](C)(C)C)(O)O
• IUPAC Name: [2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]boronic acid
• InChIKey: UEDFWLZMMDKEDO-UHFFFAOYSA-N
• INCHI: 1S/C9H19BN2O3Si/c1-16(2,3)7-6-15-8-12-9(10(13)14)4-5-11-12/h4-5,13-14H,6-8H2,1-3H3
• Isomeric SMILES: B(C1=CC=NN1COCC[Si](C)(C)C)(O)O
• PubChem CID: 21874652
• Molecular Weight: 242.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• 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 Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives Alkylsilanes
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Pyrazole - Boronic acid - Boronic acid derivative - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organosilicon compound - Alkylsilane - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 242.160 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 242.126 Da
• Monoisotopic Mass: 242.126 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 213.000
• 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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