3-Chloro-4-(piperidine-1-carbonyl)phenylboronic acid - ≥98% , CAS No.850589-50-3

CAS: 850589-50-3 Cat. No.: C187076 Molecular Weight: 267.5 PubChem CID: 44119648

GRADE & PURITY ≥98%

Synonyms

AS-55675 | 3-Chloro-4-(piperidine-1-carbonyl)phenylboronic acid | MFCD07363775 | (3-Chloro-4-(piperidine-1-carbonyl)phenyl)boronic acid | 1-(4-BORONO-2-CHLOROBENZOYL)PIPERIDINE | [3-chloro-4-(piperidine-1-carbonyl)phenyl]boronic acid | DTXSID60657352 | 3-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-55675 | 3-Chloro-4-(piperidine-1-carbonyl)phenylboronic acid | MFCD07363775 | (3-Chloro-4-(piperidine-1-carbonyl)phenyl)boronic acid | 1-(4-BORONO-2-CHLOROBENZOYL)PIPERIDINE | [3-chloro-4-(piperidine-1-carbonyl)phenyl]boronic acid | DTXSID60657352 | 3-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200958
• Canonical Smiles: B(C1=CC(=C(C=C1)C(=O)N2CCCCC2)Cl)(O)O
• IUPAC Name: [3-chloro-4-(piperidine-1-carbonyl)phenyl]boronic acid
• InChIKey: AQTGPCIHLDJZJF-UHFFFAOYSA-N
• INCHI: 1S/C12H15BClNO3/c14-11-8-9(13(17)18)4-5-10(11)12(16)15-6-2-1-3-7-15/h4-5,8,17-18H,1-3,6-7H2
• Isomeric SMILES: B(C1=CC(=C(C=C1)C(=O)N2CCCCC2)Cl)(O)O
• PubChem CID: 44119648
• Molecular Weight: 267.5

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 2-halobenzoic acids and derivatives Benzamides Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Vinylogous halides Boronic acids Amino acids and derivatives Tertiary amines Organic metalloid salts Azacyclic compounds Organooxygen compounds Organometalloid compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-benzoylpiperidine - N-benzoylpiperidine - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Piperidine - Vinylogous halide - Tertiary carboxylic acid amide - Amino acid or derivatives - Boronic acid derivative - Boronic acid - Carboxamide group - Tertiary amine - Organoheterocyclic compound - Organic metalloid salt - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic metalloid moeity - Organochloride - Organonitrogen compound - Organooxygen 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: 267.520 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 267.083 Da
• Monoisotopic Mass: 267.083 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 297.000
• 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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