Declenperone , CAS No.63388-37-4

CAS: 63388-37-4 Cat. No.: D1040778 Summenformel: C₂₂H₂₄FN₃O₂ Molekulargewicht: 381.44 PubChem CID: 71744

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCN3C4=CC=CC=C4NC3=O
• IUPAC Name: 3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one
• InChIKey: VNLMLHDKNUIWNM-UHFFFAOYSA-N
• INCHI: 1S/C22H24FN3O2/c23-18-8-6-16(7-9-18)21(27)17-10-14-25(15-11-17)12-3-13-26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-9,17H,3,10-15H2,(H,24,28)
• Isomere SMILES: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCN3C4=CC=CC=C4NC3=O
• PubChem CID: 71744
• Molekulargewicht: 381.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzimidazoles Aryl alkyl ketones Benzoyl derivatives Fluorobenzenes Piperidines Aryl fluorides N-substituted imidazoles Gamma-amino ketones Heteroaromatic compounds Ureas Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Benzimidazole - Aryl alkyl ketone - Benzoyl - Halobenzene - Fluorobenzene - N-substituted imidazole - Aryl fluoride - Gamma-aminoketone - Aryl halide - Piperidine - Benzenoid - Monocyclic benzene moiety - Imidazole - Azole - Heteroaromatic compound - Tertiary aliphatic amine - Urea - Tertiary amine - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 381.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 381.185 Da
• Monoisotopic Mass: 381.185 Da
• Topological Polar Surface Area: 52.700 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 556.000
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

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

The CAS Number is 63388-37-4, the molecular formula is C22H24FN3O2, and the molecular weight is 381.44 g/mol. InChIKey VNLMLHDKNUIWNM-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.