4-(4-Bromophenyl)piperidine-4-carboxylic acid hydrochloride - ≥95% , CAS No.1241725-63-2

CAS: 1241725-63-2 Cat. No.: B1047529 Molecular Weight: 320.62 EC Number: 860-058-5 PubChem CID: 49761296

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CNCCC1(C2=CC=C(C=C2)Br)C(=O)O.Cl
• IUPAC Name: 4-(4-bromophenyl)piperidine-4-carboxylic acid;hydrochloride
• InChIKey: IBKBIHPBVZJONK-UHFFFAOYSA-N
• INCHI: 1S/C12H14BrNO2.ClH/c13-10-3-1-9(2-4-10)12(11(15)16)5-7-14-8-6-12;/h1-4,14H,5-8H2,(H,15,16);1H
• Isomeric SMILES: C1CNCCC1(C2=CC=C(C=C2)Br)C(=O)O.Cl
• PubChem CID: 49761296
• Molecular Weight: 320.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Piperidinecarboxylic acids Bromobenzenes Aralkylamines Aryl bromides Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organobromides Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Piperidinecarboxylic acid - Halobenzene - Aralkylamine - Bromobenzene - Aryl bromide - Aryl halide - Benzenoid - Monocyclic benzene moiety - Amino acid or derivatives - Amino acid - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Secondary aliphatic amine - Carboxylic acid - Azacycle - Amine - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrochloride - 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 phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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: 320.610 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 318.997 Da
• Monoisotopic Mass: 318.997 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 256.000
• 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: 2

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