Bromperidol Decanoate - ≥95% , CAS No.75067-66-2

CAS: 75067-66-2 Cat. No.: B1351048 Summenformel: C₃₁H₄₁BrFNO₃ Molekulargewicht: 574.56 EG-Nummer: 278-065-1 PubChem CID: 156321

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Aktionsart

ANTAGONIST

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CCCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Br
• IUPAC Name: [4-(4-bromophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate
• InChIKey: ZINCPWWBSRSXBH-UHFFFAOYSA-N
• INCHI: 1S/C31H41BrFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3
• Isomere SMILES: CCCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Br
• PubChem CID: 156321
• Molekulargewicht: 574.56

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: Phenylpiperidines Phenylbutylamines Butyrophenones Benzyloxycarbonyls Aryl alkyl ketones Benzoyl derivatives Aralkylamines Fluorobenzenes Fatty acid esters Bromobenzenes Aryl bromides Aryl fluorides Gamma-amino ketones Trialkylamines Amino acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Organobromides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpiperidine - Butyrophenone - Phenylbutylamine - Benzyloxycarbonyl - Benzoyl - Aryl alkyl ketone - Bromobenzene - Fatty acid ester - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Piperidine - Fatty acyl - Benzenoid - Aryl halide - Monocyclic benzene moiety - Gamma-aminoketone - Aryl bromide - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic 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: 574.600 g/mol
• XLogP3: 7.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 16
• Exact Mass: 573.225 Da
• Monoisotopic Mass: 573.225 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 665.000
• 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