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

CAS: 75067-66-2 Cat. No.: B1351048 Formula: C₃₁H₄₁BrFNO₃ Peso molecolare: 574.56 Numero EC: 278-065-1 PubChem CID: 156321

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Tipo di azione

ANTAGONIST

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: 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
• Isomeri SMILES: CCCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Br
• PubChem CID: 156321
• Peso molecolare: 574.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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