1-[(2-Bromophenyl)methyl]piperidine - ≥95% , CAS No.1459-22-9

CAS: 1459-22-9 Cat. No.: B1363702 Summenformel: C₁₂H₁₆BrN Molekulargewicht: 254.18 EG-Nummer: 110-564-0 PubChem CID: 16495052

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

C1CCN(CC1)CC2=CC=CC=C2Br

IUPAC Name

1-[(2-bromophenyl)methyl]piperidine

InChIKey

YHPWAILJEPQMRO-UHFFFAOYSA-N

INCHI

1S/C12H16BrN/c13-12-7-3-2-6-11(12)10-14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-10H2

Isomere SMILES

C1CCN(CC1)CC2=CC=CC=C2Br

PubChem CID

16495052

Molekulargewicht

254.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Phenylmethylamines Benzylamines Bromobenzenes Aralkylamines Aryl bromides Trialkylamines Azacyclic compounds Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Benzylamine - Phenylmethylamine - Bromobenzene - Halobenzene - Aralkylamine - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 254.170 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 253.047 Da
• Monoisotopic Mass: 253.047 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 166.000
• 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