Clodoxopone , CAS No.71923-34-7

CAS: 71923-34-7 Cat. No.: C1038203 Formule: C₂₁H₂₁ClN₂O₃ Poids moléculaire: 384.86 PubChem CID: 51445

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
• IUPAC Name: 4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one
• InChIKey: QPIRWBYRKYGHDQ-UHFFFAOYSA-N
• INCHI: 1S/C21H21ClN2O3/c22-17-8-6-16(7-9-17)20-19(26-21(25)27-20)10-11-23-12-14-24(15-13-23)18-4-2-1-3-5-18/h1-9H,10-15H2
• Isomères SMILES: C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
• PubChem CID: 51445
• Poids moléculaire: 384.86

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Aniline and substituted anilines Dialkylarylamines Aralkylamines N-alkylpiperazines Chlorobenzenes Aryl chlorides Carbonic acid diesters Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Chlorobenzene - Halobenzene - Aralkylamine - N-alkylpiperazine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Carbonic acid diester - Benzenoid - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic 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

Propriétés chimiques et physiques

• Poids moléculaire: 384.900 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 384.124 Da
• Monoisotopic Mass: 384.124 Da
• Topological Polar Surface Area: 42.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 546.000
• 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

Foire aux questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 71923-34-7, the molecular formula is C21H21ClN2O3, and the molecular weight is 384.86 g/mol. InChIKey QPIRWBYRKYGHDQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.