tert-Butyl 4-(4-amino-2-bromophenyl)piperazine-1-carboxylate , CAS No.1314985-71-1

CAS: 1314985-71-1 Cat. No.: T1053379 Peso molecular: 356.26 PubChem CID: 54759042

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)Br
• IUPAC Name: tert-butyl 4-(4-amino-2-bromophenyl)piperazine-1-carboxylate
• InChIKey: UEPRIGMZKJEVEY-UHFFFAOYSA-N
• INCHI: 1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-5-4-11(17)10-12(13)16/h4-5,10H,6-9,17H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2)N)Br
• PubChem CID: 54759042
• Peso molecular: 356.26

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 Dialkylarylamines 2-bromoanilines Bromobenzenes Aryl bromides Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Piperazine-1-carboxylic acid - Tertiary aliphatic/aromatic amine - 2-bromoaniline - Dialkylarylamine - Aniline or substituted anilines - Bromobenzene - Halobenzene - Benzenoid - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Carbamic acid ester - Tertiary amine - Carbonic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Amine - Organic oxygen compound - Primary amine - Organopnictogen compound - Organic oxide - 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: 356.260 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 355.09 Da
• Monoisotopic Mass: 355.09 Da
• Topological Polar Surface Area: 58.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 364.000
• 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