1-(3-Bromophenyl)piperidine-4-carboxylic acid - ≥95% , CAS No.1059536-36-5

CAS: 1059536-36-5 Cat. No.: B1054832 Molecular Weight: 284.15 PubChem CID: 69570883

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C(=O)O)C2=CC(=CC=C2)Br
• IUPAC Name: 1-(3-bromophenyl)piperidine-4-carboxylic acid
• InChIKey: SEZDIKBWBKCELD-UHFFFAOYSA-N
• INCHI: 1S/C12H14BrNO2/c13-10-2-1-3-11(8-10)14-6-4-9(5-7-14)12(15)16/h1-3,8-9H,4-7H2,(H,15,16)
• Isomeric SMILES: C1CN(CCC1C(=O)O)C2=CC(=CC=C2)Br
• PubChem CID: 69570883
• Molecular Weight: 284.15

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 Dialkylarylamines Aniline and substituted anilines Bromobenzenes Aryl bromides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Piperidinecarboxylic acid - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Halobenzene - Bromobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Amino acid - Amino acid or derivatives - Tertiary amine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Amine - Organohalogen compound - Organobromide - Organonitrogen compound - Carbonyl group - Organooxygen compound - 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: 284.150 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 283.021 Da
• Monoisotopic Mass: 283.021 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 251.000
• 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