1-(3-Fluorobenzyl)piperidine-4-carboxylic acid hydrochloride - ≥95% , CAS No.451485-55-5

CAS: 451485-55-5 Cat. No.: P701150 Molecular Weight: 273.74 EC Number: 671-692-5 PubChem CID: 2783017

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C(=O)O)CC2=CC(=CC=C2)F.Cl
• IUPAC Name: 1-[(3-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
• InChIKey: WARIOFWBPVKCMR-UHFFFAOYSA-N
• INCHI: 1S/C13H16FNO2.ClH/c14-12-3-1-2-10(8-12)9-15-6-4-11(5-7-15)13(16)17;/h1-3,8,11H,4-7,9H2,(H,16,17);1H
• Isomeric SMILES: C1CN(CCC1C(=O)O)CC2=CC(=CC=C2)F.Cl
• PubChem CID: 2783017
• Molecular Weight: 273.74

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Piperidinecarboxylic acids Phenylmethylamines Benzylamines Aralkylamines Fluorobenzenes Aryl fluorides Trialkylamines Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Piperidinecarboxylic acid - Phenylmethylamine - Benzylamine - Halobenzene - Fluorobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Amino acid - Amino acid or derivatives - Tertiary aliphatic amine - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrochloride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 220-223°
• Molecular Weight: 273.730 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 273.093 Da
• Monoisotopic Mass: 273.093 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 264.000
• 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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