1-Boc-4-(p-toluenesulfonyloxymethyl)piperidine - ≥96% , CAS No.166815-96-9

CAS: 166815-96-9 Cat. No.: B138349 Molecular Weight: 369.48 EC Number: 682-427-8

GRADE & PURITY ≥96%

Synonyms

t-butyl 4-((tosyloxy)methyl)piperidine-1-carboxylate | tert-butyl 4-{[(4-methylbenzenesulfonyl)oxy]methyl}piperidine-1-carboxylate | EINECS 220-329-5 | tert-Butoxycarbonyl)-4-[(p-toluenesulfonyloxy)methyl]piperidine | FT-0630182 | N-TERT-BUTOXYCARBONYL-4-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

t-butyl 4-((tosyloxy)methyl)piperidine-1-carboxylate | tert-butyl 4-{[(4-methylbenzenesulfonyl)oxy]methyl}piperidine-1-carboxylate | EINECS 220-329-5 | tert-Butoxycarbonyl)-4-[(p-toluenesulfonyloxy)methyl]piperidine | FT-0630182 | N-TERT-BUTOXYCARBONYL-4-

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488196762
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196762
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)OCC2CCN(CC2)C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
• InChIKey: DARTVAOOTJKHQW-UHFFFAOYSA-N
• INCHI: 1S/C18H27NO5S/c1-14-5-7-16(8-6-14)25(21,22)23-13-15-9-11-19(12-10-15)17(20)24-18(2,3)4/h5-8,15H,9-13H2,1-4H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC2CCN(CC2)C(=O)OC(C)(C)C
• Molecular Weight: 369.48
• Reaxy-Rn: 8569587
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8569587&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonate esters
• Alternative Parents: p-Methylbenzenesulfonates Tosyl compounds Piperidinecarboxylic acids Benzenesulfonyl compounds Arylsulfonic acids and derivatives Organosulfonic acid esters Sulfonyls Carbamate esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Piperidinecarboxylic acid - Benzenesulfonyl group - Toluene - Piperidine - Organosulfonic acid ester - Carbamic acid ester - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 74 °C
• Molecular Weight: 369.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 369.161 Da
• Monoisotopic Mass: 369.161 Da
• Topological Polar Surface Area: 81.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 533.000
• 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