Tert-butyl 4-(4-chlorophenyl)piperazine-1-carboxylate , CAS No.1070716-32-3

CAS: 1070716-32-3 Cat. No.: T999161 Molecular Weight: 296.790

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)Cl
• IUPAC Name: tert-butyl 4-(4-chlorophenyl)piperazine-1-carboxylate
• InChIKey: KWGJPILHSLHTNW-UHFFFAOYSA-N
• INCHI: 1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13/h4-7H,8-11H2,1-3H3
• Molecular Weight: 296.790

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Piperazine carboxylic acids Dialkylarylamines Aniline and substituted anilines Chlorobenzenes Aryl chlorides Carbamate esters Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Piperazine-1-carboxylic acid - Dialkylarylamine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Carbamic acid ester - Tertiary amine - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine 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: 296.790 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 296.129 Da
• Monoisotopic Mass: 296.129 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 327.000
• 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