3-(4-Methyl-1-piperidinylcarbonyl)benzeneboronic acid - ≥98% , CAS No.850567-30-5

CAS: 850567-30-5 Cat. No.: B731996 Molecular Weight: 247.1 PubChem CID: 44118529

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC=C1)C(=O)N2CCC(CC2)C)(O)O
• IUPAC Name: [3-(4-methylpiperidine-1-carbonyl)phenyl]boronic acid
• InChIKey: KDLCYMDXPOEVCG-UHFFFAOYSA-N
• INCHI: 1S/C13H18BNO3/c1-10-5-7-15(8-6-10)13(16)11-3-2-4-12(9-11)14(17)18/h2-4,9-10,17-18H,5-8H2,1H3
• Isomeric SMILES: B(C1=CC(=CC=C1)C(=O)N2CCC(CC2)C)(O)O
• PubChem CID: 44118529
• Molecular Weight: 247.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Benzamides Tertiary carboxylic acid amides Tertiary amines Boronic acids Amino acids and derivatives Organic metalloid salts Azacyclic compounds Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-benzoylpiperidine - N-benzoylpiperidine - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Piperidine - Tertiary carboxylic acid amide - Amino acid or derivatives - Boronic acid derivative - Boronic acid - Carboxamide group - Tertiary amine - Azacycle - Organic metalloid salt - Carboxylic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organic metalloid moeity - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl 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: 247.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 247.138 Da
• Monoisotopic Mass: 247.138 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 290.000
• 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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