Tert-butyl 4-(4-bromo-2-fluorobenzyl)piperazine-1-carboxylate , CAS No.1260809-13-9

CAS: 1260809-13-9 Cat. No.: T987379 Peso molecular: 373.260

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCN(CC1)CC2=C(C=C(C=C2)Br)F
• IUPAC Name: tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate
• InChIKey: JSTXYHOTCNCFHD-UHFFFAOYSA-N
• INCHI: 1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(17)10-14(12)18/h4-5,10H,6-9,11H2,1-3H3
• Peso molecular: 373.260

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: Benzylamines Phenylmethylamines Aralkylamines Bromobenzenes Fluorobenzenes N-alkylpiperazines Aryl fluorides Aryl bromides Carbamate esters Trialkylamines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organobromides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperazine-1-carboxylic acid - Benzylamine - Phenylmethylamine - Bromobenzene - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aralkylamine - Aryl halide - Benzenoid - Aryl fluoride - Monocyclic benzene moiety - Aryl bromide - Carbamic acid ester - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 373.260 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 372.085 Da
• Monoisotopic Mass: 372.085 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 381.000
• 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