4'-tert-Butyl-4-[4-(hydroxybenzhydryl)piperidino]butyrophenon

4'-tert-Butyl-4-(4-(hydroxybenzhydryl)piperidino)butyrophenone

HCID 39380

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Grundinformationen

CAS: 43076-30-8
Standard-SMILES: CC(C)(C)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: YCADFOXVGUGHRV-UHFFFAOYSA-N
Summenformel: C32H39NO2
Durchschnittliche Molmasse: 469,7 g/mol
Monoisotopische Masse: 469,29807949

Namen und Bezeichner

Bevorzugter Name: 4'-tert-Butyl-4-(4-(hydroxybenzhydryl)piperidino)butyrophenone
IUPAC: 1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one
Lokaler Name: 4'-tert-Butyl-4-[4-(hydroxybenzhydryl)piperidino]butyrophenon
Englischer Name: 4'-tert-butyl-4-[4-(hydroxybenzhydryl)piperidino]butyrophenone
Summenformel: C32H39NO2
Molmasse: 469.66

Namen und Synonyme

terfenadone43076-30-84'-tert-Butyl-4-(4-(hydroxybenzhydryl)piperidino)butyrophenone1-(4-(tert-Butyl)phenyl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-1-one1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one4'-TERT-BUTYL-4-[4-(HYDROXYBENZHYDRYL)PIPERIDINO]BUTYROPHENONECHEMBL205154W5XZU6S7621-(4-(1,1-Dimethylethyl)phenyl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-1-one1-[4-(1,1-Dimethylethyl)phenyl]-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butan-1-one (Terfenadone)EINECS 256-074-1Terfenadine EP Impurity A

Weitere Namen anzeigen

Terfenadine USP Related Compound A1-(4-TERT-BUTYLPHENYL)-4-[4-(ALPHA-HYDROXYBENZHYDRYL)PIPERIDINO]BUTAN-1-ONE1-[4-(1,1-Dimethylethyl)phenyl]-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butan-1-one1-Butanone, 1-[4-(1,1-dimethylethyl)phenyl]-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-

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 ATERFENADINONETerfenadine impurity A CRSUNII-W5XZU6S762MLS006010685SCHEMBL11364486DTXSID90195676MDL 9917

Datenbank-Bezeichner

CAS: 43076-30-8
PubChem CID: 39380
DTXSID: DTXSID90195676
ChEMBL: CHEMBL205154
UNII: W5XZU6S762
EC Number: 256-074-1
Nikkaji: J548.119H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 6,7
Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 9
Schwere Atome: 35
Formalladung: 0
Komplexität: 621

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 175 °C · 175 °C
Siedepunkt: 624.5 · 624.5±55.0 °C(Predicted)
Dichte: 1.082 · 1.082±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 13.32 · 13.32±0.29(Predicted)
Major Application: pharmaceutical (small molecule)
InChIKey: YCADFOXVGUGHRV-UHFFFAOYSA-N
SMILES: N2(CCC(CC2)C(O)(c4ccccc4)c3ccccc3)CCCC(=O)c1ccc(cc1)C(C)(C)C

Sicherheit und Regulatorisches

Sicherheitsdaten

wgk: WGK 3
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenTerfenadone, is the first nonsedating antihistamine for the treatment of allergic rhinitis. It is also the derivative of Terfenadine (T114500). Terfenadine, has been also identified to be an inhibitor of human CD81-receptor HCV-E2 interaction.