tert-Butyl 4-(3-amino-5-morpholinophenyl)piperazine-1-carboxylate , CAS No.1051899-49-0

CAS: 1051899-49-0 Cat. No.: T943967 Peso molecular: 362.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCN(CC1)C2=CC(=CC(=C2)N)N3CCOCC3
• IUPAC Name: tert-butyl 4-(3-amino-5-morpholin-4-ylphenyl)piperazine-1-carboxylate
• InChIKey: MCVZTEPLNGGOJJ-UHFFFAOYSA-N
• INCHI: 1S/C19H30N4O3/c1-19(2,3)26-18(24)23-6-4-21(5-7-23)16-12-15(20)13-17(14-16)22-8-10-25-11-9-22/h12-14H,4-11,20H2,1-3H3
• Peso molecular: 362.500

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: Phenylmorpholines N-arylpiperazines Piperazine carboxylic acids Dialkylarylamines Aniline and substituted anilines Carbamate esters Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Phenylpiperazine - N-arylpiperazine - Piperazine-1-carboxylic acid - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Morpholine - Oxazinane - Benzenoid - Carbamic acid ester - Tertiary amine - Ether - Dialkyl ether - Oxacycle - Azacycle - Hydrocarbon derivative - Primary amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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: 362.500 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 362.232 Da
• Monoisotopic Mass: 362.232 Da
• Topological Polar Surface Area: 71.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 468.000
• 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