2-(N-Methylaminocarbonyl)pyridine-5-boronic acid pinacol ester - ≥96% , CAS No.945863-21-8

CAS: 945863-21-8 Cat. No.: N188534 Molecular Weight: 262.1

GRADE & PURITY ≥96%

Synonyms

6-(Methylcarbamoyl)pyridine-3-boronic acid, pinacol ester | N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) pyridine-2-carboxamide | 2-(Methylcarbamoyl)pyridine-5-boronic acid pinacol ester | 2-(N-METHYLAMINOCARBONYL)PYRIDINE-5-BORONIC ACID PINCO

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

6-(Methylcarbamoyl)pyridine-3-boronic acid, pinacol ester | N-methyl-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl) pyridine-2-carboxamide | 2-(Methylcarbamoyl)pyridine-5-boronic acid pinacol ester | 2-(N-METHYLAMINOCARBONYL)PYRIDINE-5-BORONIC ACID PINCO

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)C(=O)NC
• IUPAC Name: N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
• InChIKey: LUMBLRWRRONQMO-UHFFFAOYSA-N
• INCHI: 1S/C13H19BN2O3/c1-12(2)13(3,4)19-14(18-12)9-6-7-10(16-8-9)11(17)15-5/h6-8H,1-5H3,(H,15,17)
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)C(=O)NC
• Molecular Weight: 262.1
• Reaxy-Rn: 15524699
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15524699&ln=

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: Pyridinecarboxamides
• Alternative Parents: 2-heteroaryl carboxamides Heteroaromatic compounds Dioxaborolanes Boronic acid esters Secondary carboxylic acid amides Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinecarboxamide - 2-heteroaryl carboxamide - Boronic acid ester - 1,3,2-dioxaborolane - Heteroaromatic compound - Boronic acid derivative - Carboxamide group - Secondary carboxylic acid amide - Organic metalloid salt - Carboxylic acid derivative - Azacycle - Oxacycle - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxamides. These are compounds containing a pyridine ring bearing a carboxamide.
• 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

XLogP3