Tert-butyl 3-[4-(dimethylamino)phenyl]piperazine-1-carboxylate - ≥95% , CAS No.904814-43-3

CAS: 904814-43-3 Cat. No.: T1009614 Peso molecular: 305.400

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCNC(C1)C2=CC=C(C=C2)N(C)C
• IUPAC Name: tert-butyl 3-[4-(dimethylamino)phenyl]piperazine-1-carboxylate
• InChIKey: GKOZQANNERFNJM-UHFFFAOYSA-N
• INCHI: 1S/C17H27N3O2/c1-17(2,3)22-16(21)20-11-10-18-15(12-20)13-6-8-14(9-7-13)19(4)5/h6-9,15,18H,10-12H2,1-5H3
• Peso molecular: 305.400

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: Piperazine carboxylic acids Dialkylarylamines Aniline and substituted anilines Aralkylamines Carbamate esters Organic carbonic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - Piperazine-1-carboxylic acid - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Tertiary amine - Secondary aliphatic amine - Secondary amine - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - 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: 305.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 305.21 Da
• Monoisotopic Mass: 305.21 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 371.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1