3-t-Butoxycarbonyl-2-chloropyridine-5-boronic acid pinacol ester - ≥96% , CAS No.1839059-86-7

CAS: 1839059-86-7 Cat. No.: T937584 Molecular Weight: 339.600

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(N=C2)Cl)C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• InChIKey: CMWOCEFRPBMXRD-UHFFFAOYSA-N
• INCHI: 1S/C16H23BClNO4/c1-14(2,3)21-13(20)11-8-10(9-19-12(11)18)17-22-15(4,5)16(6,7)23-17/h8-9H,1-7H3
• Molecular Weight: 339.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: 2-halopyridines Aryl chlorides Vinylogous halides Boronic acid esters Dioxaborolanes Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Organic metalloid salts Organochlorides Organometalloid compounds Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - 2-halopyridine - Aryl chloride - Aryl halide - Boronic acid ester - 1,3,2-dioxaborolane - Heteroaromatic compound - Vinylogous halide - Boronic acid derivative - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Organic metalloid salt - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organic metalloid moeity - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
• 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: 339.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 339.141 Da
• Monoisotopic Mass: 339.141 Da
• Topological Polar Surface Area: 57.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 447.000
• 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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