1-Boc-piperazine - ≥98% , CAS No.57260-71-6

CAS: 57260-71-6 Cat. No.: B106917 Formula: C₉H₁₈N₂O₂ Molecular Weight: 186.25 Beilstein Registry Number: 879985 EC Number: 611-489-0

GRADE & PURITY ≥98%

Synonyms

1 -t-butoxycarbonyl piperazine | 1-[1,1-dimethylethoxycarbonyl]piperazine | 1-boc piperazine | n-tert-butyloxycarbonylpiperazine | N-tert-butyloxycarbonyl-piperazine | tert-butyl-1-piperazinecarboxylate | tertbutyl-1-piperazinecarboxylate | 1-(t-butoxycar

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

1-Boc-piperazine is an N-Boc protected piperazine. Crosscoupling of 1-Boc-piperazine with aryl iodides using CuBr/1,1′-bi-2-naphthol (catalyst) and K3PO4 (base) has been reported.1-Boc-piperazine undergoes Buchwald-Hartwig coupling reactions with aryl halides.1-Boc-piperazine can be prepared in 80% yield via solvent-free N-Boc protection catalyzed by iodine 

Specifications

Synonyms

1 -t-butoxycarbonyl piperazine | 1-[1,1-dimethylethoxycarbonyl]piperazine | 1-boc piperazine | n-tert-butyloxycarbonylpiperazine | N-tert-butyloxycarbonyl-piperazine | tert-butyl-1-piperazinecarboxylate | tertbutyl-1-piperazinecarboxylate | 1-(t-butoxycar

Specifications & Purity

≥98%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

Pubchem Sid

504757261

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504757261

Canonical Smiles

CC(C)(C)OC(=O)N1CCNCC1

IUPAC Name

tert-butyl piperazine-1-carboxylate

InChIKey

CWXPZXBSDSIRCS-UHFFFAOYSA-N

INCHI

1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3

Isomeric SMILES

CC(C)(C)OC(=O)N1CCNCC1

WGK Germany

3

Alternate CAS

143238-38-4

Molecular Weight

186.25

Beilstein

879985

Reaxy-Rn

879985

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=879985&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 Piperazine carboxylic acids and derivatives
          • Level6 Piperazine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: Carbamate esters Organic carbonic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperazine-1-carboxylic acid - Carbamic acid ester - Carbonic acid derivative - Secondary aliphatic amine - Secondary amine - Azacycle - Organopnictogen compound - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxylic acid groups.
• 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

• Solubility: Soluble in ethyl acetate, methanol and water.
• Sensitivity: Air Sensitive;Hygroscopic ;Heat sensitive
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Melt Point(°C): 43-47°C
• Molecular Weight: 186.250 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 186.137 Da
• Monoisotopic Mass: 186.137 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 181.000
• 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