Haloperidol (D4') - ≥98% , CAS No.136765-35-0

CAS: 136765-35-0 Cat. No.: H1005589 Numero EC: 802-960-3 PubChem CID: 45358996

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F
• IUPAC Name: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
• InChIKey: LNEPOXFFQSENCJ-AKPGVGPLSA-N
• INCHI: 1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2/i3D,4D,9D,10D
• Isomeri SMILES: [2H]C1=C(C(=C(C(=C1C(=O)CCCN2CCC(CC2)(C3=CC=C(C=C3)Cl)O)[2H])[2H])F)[2H]
• CAS alternativo: 136765-35-0
• PubChem CID: 45358996

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 Aryl alkyl ketones Benzoyl derivatives Aralkylamines Fluorobenzenes Chlorobenzenes Aryl chlorides Aryl fluorides Gamma-amino ketones Tertiary alcohols Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpiperidine - Butyrophenone - Phenylbutylamine - Benzoyl - Aryl alkyl ketone - Aralkylamine - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Gamma-aminoketone - Piperidine - Tertiary alcohol - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Organochloride - Organohalogen compound - Amine - Organic nitrogen compound - Alcohol - Organofluoride - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - 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: 379.900 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 379.165 Da
• Monoisotopic Mass: 379.165 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 451.000
• Isotope Atom Count: 4
• 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