3-(Piperidine-1-carbonyl)phenylboronic acid - ≥98% , CAS No.850568-34-2

CAS: 850568-34-2 Cat. No.: P187037 Molecular Weight: 233.1 EC Number: 108-418-6 PubChem CID: 24901767

GRADE & PURITY ≥98%

Synonyms

AB20397 | [3-(piperidine-1-carbonyl)phenyl]boronic acid | MFCD04115686 | DTXSID40647877 | XFTARKGZGNWJJT-UHFFFAOYSA-N | AKOS015854075 | PS-9605 | SCHEMBL1490523 | 3-(piperidine-1-carbonyl)phenylboronic acid, AldrichCPR | [3-(1-piperidinylcarbonyl)phenyl]b

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AB20397 | [3-(piperidine-1-carbonyl)phenyl]boronic acid | MFCD04115686 | DTXSID40647877 | XFTARKGZGNWJJT-UHFFFAOYSA-N | AKOS015854075 | PS-9605 | SCHEMBL1490523 | 3-(piperidine-1-carbonyl)phenylboronic acid, AldrichCPR | [3-(1-piperidinylcarbonyl)phenyl]b

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC=C1)C(=O)N2CCCCC2)(O)O
• IUPAC Name: [3-(piperidine-1-carbonyl)phenyl]boronic acid
• InChIKey: XFTARKGZGNWJJT-UHFFFAOYSA-N
• INCHI: 1S/C12H16BNO3/c15-12(14-7-2-1-3-8-14)10-5-4-6-11(9-10)13(16)17/h4-6,9,16-17H,1-3,7-8H2
• Isomeric SMILES: B(C1=CC(=CC=C1)C(=O)N2CCCCC2)(O)O
• PubChem CID: 24901767
• Molecular Weight: 233.1

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 Boronic acids Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Piperidine - Tertiary carboxylic acid amide - Boronic acid derivative - Boronic acid - Carboxamide group - Carboxylic acid derivative - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen 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: 233.070 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 233.122 Da
• Monoisotopic Mass: 233.122 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 266.000
• 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