Tert-butyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate , CAS No.193902-80-6

CAS: 193902-80-6 Cat. No.: T1003460 Peso molecular: 341.790

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])Cl
• IUPAC Name: tert-butyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
• InChIKey: HTMRIXVUKSIEPV-UHFFFAOYSA-N
• INCHI: 1S/C15H20ClN3O4/c1-15(2,3)23-14(20)18-8-6-17(7-9-18)13-5-4-11(19(21)22)10-12(13)16/h4-5,10H,6-9H2,1-3H3
• Peso molecular: 341.790

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Piperazine carboxylic acids Nitrobenzenes Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds Chlorobenzenes Aryl chlorides Carbamate esters Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organic salts Carbonyl compounds Organochlorides Hydrocarbon derivatives Organic oxides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Nitrobenzene - Piperazine-1-carboxylic acid - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Benzenoid - Monocyclic benzene moiety - Carbamic acid ester - Organic nitro compound - Tertiary amine - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organooxygen compound - Organohalogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Organic salt - Organic cation - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 341.790 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 341.114 Da
• Monoisotopic Mass: 341.114 Da
• Topological Polar Surface Area: 78.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 441.000
• 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