3-Dechloro-3-bromo trazodone hydrochloride - ≥95% , CAS No.1263278-80-3

CAS: 1263278-80-3 Cat. No.: D987897 Peso molecular: 452.78 Número EC: 936-865-4 PubChem CID: 71315237

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: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Br.Cl
• IUPAC Name: 2-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
• InChIKey: XGKUASHFDRCBOF-UHFFFAOYSA-N
• INCHI: 1S/C19H22BrN5O.ClH/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H
• Isómeros SMILES: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Br.Cl
• PubChem CID: 71315237
• Peso molecular: 452.78

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 Aryl 1,2,4-triazolones Triazolopyridines Aniline and substituted anilines Dialkylarylamines Pyridinones N-alkylpiperazines Bromobenzenes Aryl bromides Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organobromides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aryl 1,2,4-triazol-3-one - Triazolopyridine - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Pyridinone - N-alkylpiperazine - Halobenzene - Bromobenzene - Aryl bromide - Aryl halide - Pyridine - Monocyclic benzene moiety - Benzenoid - 1,2,4-triazole - Azole - Heteroaromatic compound - Triazole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Amine - Organonitrogen compound - Organobromide - Organohalogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic 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: 452.800 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 451.077 Da
• Monoisotopic Mass: 451.077 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 611.000
• 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: 2

XLogP3