(5-Fluoro-2-isopropoxypyridin-4-yl)boronic acid pinacol ester - ≥97% , CAS No.2121511-50-8

CAS: 2121511-50-8 Cat. No.: F981074 Molecular Weight: 281.130

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=NC=C2F)OC(C)C
• IUPAC Name: 5-fluoro-2-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• InChIKey: MNCAWTXHPIAQHM-UHFFFAOYSA-N
• INCHI: 1S/C14H21BFNO3/c1-9(2)18-12-7-10(11(16)8-17-12)15-19-13(3,4)14(5,6)20-15/h7-9H,1-6H3
• Molecular Weight: 281.130

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: O-alkylpyrimidines
• Alternative Parents: Polyhalopyridines Methylpyridines Alkyl aryl ethers 2-halopyridines Heteroaromatic compounds Dioxaborolanes Boronic acid esters Vinyl fluorides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic metalloid salts Fluoroalkenes Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-alkylpyrimidine - Polyhalopyridine - 2-halopyridine - Methylpyridine - Alkyl aryl ether - Pyridine - Heteroaromatic compound - 1,3,2-dioxaborolane - Boronic acid ester - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Fluoroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl fluoride - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organonitrogen compound - Organofluoride - Organoboron compound - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-alkylpyrimidines. These are compounds containing a pyrimidine , which is O-alkylated at one or more ring positions.
• 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: 281.130 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 281.16 Da
• Monoisotopic Mass: 281.16 Da
• Topological Polar Surface Area: 40.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 335.000
• 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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