Terfenadone , CAS No.43076-30-8

CAS: 43076-30-8 Cat. No.: T345258 Fórmula: C₃₂H₃₉NO₂ Peso molecular: 469.66 PubChem CID: 39380

Synonyms

1-[4-(1,1-Dimethylethyl)phenyl]-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butan-1-one; Terfenadine Imp. A (EP); Terfenadone; Terfenadine Related Compound A; Terfenadine Impurity A | 1-Butanone, 1-(4-(1,1-dimethylethyl)phenyl)-4-(4-(hydroxydiphenylmethyl)

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Terfenadone is a compound with potential antihistamine properties in vitro. It has also been seen in vitro to inhibitor human cells from having the CD81-receptor HCV-E2 interaction. It acts similar to Benzyl Salicylate .

Specifications

Sinónimos

1-[4-(1,1-Dimethylethyl)phenyl]-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butan-1-one; Terfenadine Imp. A (EP); Terfenadone; Terfenadine Related Compound A; Terfenadine Impurity A | 1-Butanone, 1-(4-(1,1-dimethylethyl)phenyl)-4-(4-(hydroxydiphenylmethyl)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
• IUPAC Name: 1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one
• InChIKey: YCADFOXVGUGHRV-UHFFFAOYSA-N
• INCHI: 1S/C32H39NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29,35H,10,15,20-24H2,1-3H3
• Isómeros SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
• PubChem CID: 39380
• Peso molecular: 469.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Alkyl-phenylketones Phenylbutylamines Butyrophenones Phenylpropanes Aryl alkyl ketones Benzoyl derivatives Aralkylamines Piperidines Gamma-amino ketones Tertiary alcohols Trialkylamines Azacyclic compounds Hydrocarbon derivatives Aromatic alcohols Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Alkyl-phenylketone - Butyrophenone - Phenylbutylamine - Phenylketone - Phenylpropane - Benzoyl - Aryl alkyl ketone - Aryl ketone - Aralkylamine - Gamma-aminoketone - Piperidine - Tertiary alcohol - Ketone - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Alcohol - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic alcohol - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Objetivos asociados (humanos)

CYP2J2 Tchem Cytochrome P450 2J2 (1 Activities)

Discover Target: CYP2J2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP2J2 Tchem Cytochrome P450 2J2 (258 Activities)

Discover Target: CYP2J2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Staphylococcus aureus (210822 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 106-138° C
• Peso molecular: 469.700 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 469.298 Da
• Monoisotopic Mass: 469.298 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 621.000
• 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