4-(Piperidin-4-yl)benzoic acid hydrochloride - ≥95% , CAS No.149353-84-4

CAS: 149353-84-4 Cat. No.: P167416 Molecular Weight: 241.71 EC Number: 116-512-3

GRADE & PURITY ≥95%

Synonyms

4-(Piperidin-4-yl)benzoic acid HCl | F2189-0634 | 4-(4-carboxyphenyl)-piperidine-hydrochloride | 4-(Piperidin-4-yl)benzoic acid hydrochloride, AldrichCPR | 4-piperidin-4-ylbenzoic acid hydrochloride | VVWYZHFWAUQTKI-UHFFFAOYSA-N | SCHEMBL4774320 | ABT-199

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(Piperidin-4-yl)benzoic acid HCl | F2189-0634 | 4-(4-carboxyphenyl)-piperidine-hydrochloride | 4-(Piperidin-4-yl)benzoic acid hydrochloride, AldrichCPR | 4-piperidin-4-ylbenzoic acid hydrochloride | VVWYZHFWAUQTKI-UHFFFAOYSA-N | SCHEMBL4774320 | ABT-199

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504768833
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768833
• Canonical Smiles: C1CNCCC1C2=CC=C(C=C2)C(=O)O.Cl
• IUPAC Name: 4-piperidin-4-ylbenzoic acid;hydrochloride
• InChIKey: VVWYZHFWAUQTKI-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO2.ClH/c14-12(15)11-3-1-9(2-4-11)10-5-7-13-8-6-10;/h1-4,10,13H,5-8H2,(H,14,15);1H
• Isomeric SMILES: C1CNCCC1C2=CC=C(C=C2)C(=O)O.Cl
• Alternate CAS: 196204-01-0
• Molecular Weight: 241.71

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: Benzoic acids Benzoyl derivatives Aralkylamines Amino acids Dialkylamines Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Amino acid - Azacycle - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Amine - Organonitrogen compound - Organooxygen compound - 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: 241.710 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 241.087 Da
• Monoisotopic Mass: 241.087 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 216.000
• 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

XLogP3