(1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazol-3-yl)boronic acid - ≥95% , CAS No.916890-60-3

CAS: 916890-60-3 Cat. No.: T1333067 Molecular Weight: 196.02 PubChem CID: 55253760

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=NN(C=C1)C2CCCCO2)(O)O
• IUPAC Name: [1-(oxan-2-yl)pyrazol-3-yl]boronic acid
• InChIKey: SNNIMJJQYZQRCA-UHFFFAOYSA-N
• INCHI: 1S/C8H13BN2O3/c12-9(13)7-4-5-11(10-7)8-3-1-2-6-14-8/h4-5,8,12-13H,1-3,6H2
• Isomeric SMILES: B(C1=NN(C=C1)C2CCCCO2)(O)O
• PubChem CID: 55253760
• Molecular Weight: 196.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxanes
• Alternative Parents: Pyrazoles Heteroaromatic compounds Boronic acids Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Oxane - Azole - Pyrazole - Heteroaromatic compound - Boronic acid - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five 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: 196.010 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 196.102 Da
• Monoisotopic Mass: 196.102 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 193.000
• 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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