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[ CAS No. 548-73-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 548-73-2
Chemical Structure| 548-73-2
Structure of 548-73-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 548-73-2 ]

CAS No. :548-73-2 MDL No. :MFCD00083290
Formula : C22H22FN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 379.43 Pubchem ID :-
Synonyms :
Dehydrobenzperidol;DHBP;Taylor Brand of Droperidol;Kern Brand of Droperidol;Janssen Brand of Droperidol;Properidol;Dridol;Inapsine;Droleptan;NSC 169874

Calculated chemistry of [ 548-73-2 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.27
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 112.16
TPSA : 58.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.29
Log Po/w (XLOGP3) : 3.5
Log Po/w (WLOGP) : 3.72
Log Po/w (MLOGP) : 3.1
Log Po/w (SILICOS-IT) : 4.17
Consensus Log Po/w : 3.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.4
Solubility : 0.0152 mg/ml ; 0.00004 mol/l
Class : Moderately soluble
Log S (Ali) : -4.4
Solubility : 0.015 mg/ml ; 0.0000395 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.37
Solubility : 0.000163 mg/ml ; 0.000000431 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.34

Safety of [ 548-73-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P301+P312+P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 548-73-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 548-73-2 ]

[ 548-73-2 ] Synthesis Path-Downstream   1~4

YieldReaction ConditionsOperation in experiment
Hydrolyse m. wss.HCl Bildung 4'-Fluor-4-(4-oxopiperidino)-butyrophenon u. 2-Benzimidazolinon;
YieldReaction ConditionsOperation in experiment
The following specific crystallizable substances can be mentioned by way of example. 1. General anesthetics: Ketamine hydrochloride, thiamylal sodium, thiopental sodium, droperidol.
1-(1,2,3,6-Tetrahydro-4-pyridyl)-2-benzimidazolinon, γ-Chlor-4-fluorbutyrophenon;
entspr. NH-Verb., F-C6H4-CO(CH2)3X;
1-(1.2.3.6-Tetrahydro-4-pyridyl)-2-benzimidazolon, /BRN= 608741/;

  • 3
  • C22H22FN3O2C2H4O [ No CAS ]
  • [ 548-73-2 ]
YieldReaction ConditionsOperation in experiment
300 mg With hydrogenchloride In methanol for 1.5h;
  • 4
  • [ 60373-72-0 ]
  • [ 548-73-2 ]
YieldReaction ConditionsOperation in experiment
In chloroform 22 EXAMPLE 22 EXAMPLE 22 To a stirred solution of 2.0 g of 1-(p-fluoro-phenyl)-4-[4-(2-oxo-1-benzimidazolinyl)-1,2,3,6-tetrahydro-1-pyridyl]-1-butanol in 60 ml of chloroform at room temperature, was added portionwise 3.2 g of a fine powder of manganese dioxide. After completion of addition, the mixture was stirred for another 2 hours at room temperature, and the precipitate was filtered off. The filtrate was concentrated to dryness under reduced pressure, and the residue was recrystallized from dioxane containing water, to obtain γ-[4-(2-oxo-1-benzimidazolinyl)-1,2,3,6-tetrahydro-1-pyridyl]-p-fluorobutyrophenone, melting at 146° - 147 5°C.
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