2-Methyl-5-(piperidin-1-ylsulfonyl)phenylboronic acid - ≥98% , CAS No.871333-00-5

CAS: 871333-00-5 Cat. No.: M187383 Molecular Weight: 283.2

GRADE & PURITY ≥98%

Synonyms

AKOS015842378 | [2-Methyl-5-(piperidine-1-sulfonyl)phenyl]boronic acid | A862786 | (2-Methyl-5-(piperidin-1-ylsulfonyl)phenyl)boronic acid | (2-Methyl-5-(piperidin-1-ylsulfonyl)-phenyl)boronic acid | Boronic acid,B-[2-methyl-5-(1-piperidinylsulfonyl)pheny

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015842378 | [2-Methyl-5-(piperidine-1-sulfonyl)phenyl]boronic acid | A862786 | (2-Methyl-5-(piperidin-1-ylsulfonyl)phenyl)boronic acid | (2-Methyl-5-(piperidin-1-ylsulfonyl)-phenyl)boronic acid | Boronic acid, B-[2-methyl-5-(1-piperidinylsulfonyl)pheny

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=C(C=CC(=C1)S(=O)(=O)N2CCCCC2)C)(O)O
• IUPAC Name: (2-methyl-5-piperidin-1-ylsulfonylphenyl)boronic acid
• InChIKey: QPJRVQFTOJXHOV-UHFFFAOYSA-N
• INCHI: 1S/C12H18BNO4S/c1-10-5-6-11(9-12(10)13(15)16)19(17,18)14-7-3-2-4-8-14/h5-6,9,15-16H,2-4,7-8H2,1H3
• Isomeric SMILES: B(C1=C(C=CC(=C1)S(=O)(=O)N2CCCCC2)C)(O)O
• Molecular Weight: 283.2
• Reaxy-Rn: 21967584
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21967584&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides
            • Level7 N,N-disubstituted p-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds - P-toluenesulfonamides
• Direct Parent: N,N-disubstituted p-toluenesulfonamides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Piperidines Organosulfonamides Sulfonyls Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Piperidine - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Boronic acid derivative - Boronic acid - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic metalloid moeity - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.
• 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: 283.160 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 283.105 Da
• Monoisotopic Mass: 283.105 Da
• Topological Polar Surface Area: 86.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 389.000
• 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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