2-Acetamidopyridine-5-boronic acid, pinacol ester - ≥97% , CAS No.904326-87-0

CAS: 904326-87-0 Cat. No.: A187993 Molecular Weight: 262.1 EC Number: 625-425-4

GRADE & PURITY ≥97%

Synonyms

N-[5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-acetamide | N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]acetamide | 2-Acetamidopyridine-5-boronic acid pinacol ester | DTXSID10590346 | MB06488 | 6-(ACETAMIDO)PYRIDINE-3-BORONIC

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

N-[5-(4, 4, 5, 5-Tetramethyl-[1, 3, 2]dioxaborolan-2-yl)-pyridin-2-yl]-acetamide | N-[5-(tetramethyl-1, 3, 2-dioxaborolan-2-yl)pyridin-2-yl]acetamide | 2-Acetamidopyridine-5-boronic acid pinacol ester | DTXSID10590346 | MB06488 | 6-(ACETAMIDO)PYRIDINE-3-BORONIC

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)NC(=O)C
• IUPAC Name: N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]acetamide
• InChIKey: YCWPTBAHVWJMEY-UHFFFAOYSA-N
• INCHI: 1S/C13H19BN2O3/c1-9(17)16-11-7-6-10(8-15-11)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3,(H,15,16,17)
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)NC(=O)C
• WGK Germany: 3
• Molecular Weight: 262.1
• Reaxy-Rn: 14580118
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14580118&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass N-arylamides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acetylarylamines
• Alternative Parents: Pyridines and derivatives Imidolactams Heteroaromatic compounds Dioxaborolanes Boronic acid esters Acetamides Secondary carboxylic acid amides Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acetylarylamine - Pyridine - Imidolactam - Boronic acid ester - 1,3,2-dioxaborolane - Heteroaromatic compound - Acetamide - Boronic acid derivative - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Organic metalloid moeity - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl 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: 262.110 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 262.149 Da
• Monoisotopic Mass: 262.149 Da
• Topological Polar Surface Area: 60.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 344.000
• 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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