1-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)piperazine - ≥95% , CAS No.69159-50-8

CAS: 69159-50-8 Cat. No.: D1362490 Peso molecular: 278.399 Número EC: 671-435-7 PubChem CID: 2735936

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: C1CC2=CC=CC=C2C(C3=CC=CC=C31)N4CCNCC4
• IUPAC Name: 1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazine
• InChIKey: MDBCLUYDTRHKCA-UHFFFAOYSA-N
• INCHI: 1S/C19H22N2/c1-3-7-17-15(5-1)9-10-16-6-2-4-8-18(16)19(17)21-13-11-20-12-14-21/h1-8,19-20H,9-14H2
• Isómeros SMILES: C1CC2=CC=CC=C2C(C3=CC=CC=C31)N4CCNCC4
• PubChem CID: 2735936
• Peso molecular: 278.399

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Dibenzocycloheptenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Dibenzocycloheptenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzocycloheptenes
• Alternative Parents: N-alkylpiperazines Aralkylamines Trialkylamines Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzocycloheptene - N-alkylpiperazine - Aralkylamine - Piperazine - 1,4-diazinane - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Amine - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dibenzocycloheptenes. These are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.
• 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: 278.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 278.178 Da
• Monoisotopic Mass: 278.178 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 312.000
• 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