Dechloro trazodone - ≥95% , CAS No.62337-66-0

CAS: 62337-66-0 Cat. No.: D1305365 Molecular Weight: 337.42 EC Number: 685-656-1 PubChem CID: 71315252

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC=CC=C4
• IUPAC Name: 2-[3-(4-phenylpiperazin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
• InChIKey: JGIRPKCVHRVHJZ-UHFFFAOYSA-N
• INCHI: 1S/C19H23N5O/c25-19-23-11-5-4-9-18(23)20-24(19)12-6-10-21-13-15-22(16-14-21)17-7-2-1-3-8-17/h1-5,7-9,11H,6,10,12-16H2
• Isomeric SMILES: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC=CC=C4
• PubChem CID: 71315252
• Molecular Weight: 337.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Aryl 1,2,4-triazolones Triazolopyridines Dialkylarylamines Aniline and substituted anilines Pyridinones N-alkylpiperazines Heteroaromatic compounds Trialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aryl 1,2,4-triazol-3-one - Triazolopyridine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - Pyridinone - Benzenoid - Monocyclic benzene moiety - Pyridine - Azole - Heteroaromatic compound - 1,2,4-triazole - Triazole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 337.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 337.19 Da
• Monoisotopic Mass: 337.19 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 570.000
• 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