4-Phenylpiperidine-4-carboxylic acid p-methylbenzenesulfonate - ≥95% , CAS No.83949-32-0

CAS: 83949-32-0 Cat. No.: P333904 EC Number: 281-391-7

GRADE & PURITY ≥95%

Synonyms

KL-0021 | 4-methylbenzenesulfonic acid;4-phenylpiperidine-4-carboxylic acid | 4-phenyl-4-piperidinecarboxylic acid 4-methyl benzenesulfonate | 4-Phenyl-4-carboxy piperidine tosylate | 4-phenyl-4-piperidinecarboxylic acid 4-toluene-sulfonate | 4-phenyl-4-p

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

KL-0021 | 4-methylbenzenesulfonic acid;4-phenylpiperidine-4-carboxylic acid | 4-phenyl-4-piperidinecarboxylic acid 4-methyl benzenesulfonate | 4-Phenyl-4-carboxy piperidine tosylate | 4-phenyl-4-piperidinecarboxylic acid 4-toluene-sulfonate | 4-phenyl-4-p

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.C1CNCCC1(C2=CC=CC=C2)C(=O)O
• IUPAC Name: 4-methylbenzenesulfonic acid;4-phenylpiperidine-4-carboxylic acid
• InChIKey: NQLZTDKDXBKUGY-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO2.C7H8O3S/c14-11(15)12(6-8-13-9-7-12)10-4-2-1-3-5-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,13H,6-9H2,(H,14,15);2-5H,1H3,(H,8,9,10)
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1CNCCC1(C2=CC=CC=C2)C(=O)O
• MeSH Entry Terms: C12H15NO2·C7H8O3S

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: p-Methylbenzenesulfonates Tosyl compounds 1-sulfo,2-unsubstituted aromatic compounds Piperidinecarboxylic acids Benzenesulfonyl compounds Aralkylamines Sulfonyls Organosulfonic acids Amino acids Dialkylamines Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Not available
• Substituents: Phenylpiperidine - P-methylbenzenesulfonate - Benzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Piperidinecarboxylic acid - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Toluene - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Amino acid or derivatives - Amino acid - Azacycle - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - 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

• Melt Point(°C): 225°C to 229°C
• Molecular Weight: 377.500 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 377.13 Da
• Monoisotopic Mass: 377.13 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 434.000
• 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