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[ CAS No. 73151-29-8 ] {[proInfo.proName]}

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Chemical Structure| 73151-29-8
Chemical Structure| 73151-29-8
Structure of 73151-29-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 73151-29-8 ]

CAS No. :73151-29-8 MDL No. :MFCD00941391
Formula : C24H21Cl2N3O4S Boiling Point : -
Linear Structure Formula :- InChI Key :FJNRUWDGCVDXLU-UHFFFAOYSA-N
M.W : 518.41 Pubchem ID :51754
Synonyms :
REC 15-1476;Fenticonazole (nitrate)

Calculated chemistry of [ 73151-29-8 ]

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 23
Fraction Csp3 : 0.12
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 134.7
TPSA : 118.4 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.29
Log Po/w (XLOGP3) : 6.91
Log Po/w (WLOGP) : 6.48
Log Po/w (MLOGP) : 3.19
Log Po/w (SILICOS-IT) : 6.28
Consensus Log Po/w : 5.43

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.38
Solubility : 0.0000216 mg/ml ; 0.0000000417 mol/l
Class : Poorly soluble
Log S (Ali) : -9.21
Solubility : 0.000000321 mg/ml ; 0.0000000006 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.77
Solubility : 0.0000000878 mg/ml ; 0.0000000002 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.83

Safety of [ 73151-29-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P201-P202-P280-P308+P313-P405-P501 UN#:2811
Hazard Statements:H360 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 73151-29-8 ]

* 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 [ 73151-29-8 ]

[ 73151-29-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1208-87-3 ]
  • [ 24155-42-8 ]
  • α-(2,4-dichlorophenyl)-β,N-imidazolylethyl 4-phenylthiobezyl ether nitrate [ No CAS ]
YieldReaction ConditionsOperation in experiment
85.1% 710 g of sodium hydroxide, 511.2 g of 1- (2,4-dichlorophenyl) -2-imidazole ethanol, 1136 ml of water, 5680 ml of toluene and 56.8 g of tetrabutylammonium bromide were placed in a room temperature (25 ° C.) 10L reaction flask, stirring was warmed to 58 ° C, a solution of <strong>[1208-87-3]4-phenylmercaptobenzyl chloride</strong> in toluene (554.1g ? 1130ml) was added dropwise over 1.5 hours. Reaction at 60 ° C 12hour,The layers were separated and the aqueous layer was discarded. The organic layer was washed with saturated aqueous sodium chloride solution three times (250 ml × 1 + 200 ml × 2), washed twice with water (200 ml × 2), dried over anhydrous magnesium sulfate, filtered and the filtrate was reduced in pressure , Temperature 55 ° C) was concentrated to dryness and toluene was recovered to obtain 1250.5 g of an oil. 5680 ml of a mixed solution (ethyl acetate: toluene = 1: 1) was added followed by 1136 ml of a 20percent nitric acid ethyl acetate solution and stirred at 25 ° C 3 hours, filtered, washed, the filter cake was collected, dried under atmospheric pressure at 40 ° C to give a light yellow solid 738g. Yield 71.4percent, HPLC pureDegree: 99.84percent.Into a 5000 ml reaction flask, 2800 ml of anhydrous ethanol, 340 ml of water, and 738 g of crude nitetazole were injected, and the temperature was raised to 60° C. to completely dissolve the solution. The solution was naturally cooled to 25° C., crystallized for 12 hours, filtered, and the filter cake was washed with a little ethyl acetate. , Drying under atmospheric pressure at 45°C gave 628 g of a white solid. Yield: 85.1percent, purity HPLC: 99.97percent.
82.1% In 1000ml of three necked flask equipped with a stirrer, thermometer, dropping funnel added 25.6g of 1-(2,4-dichlorophenyl)-2-imidazol-ethanol (0.1mol) , 120ml tetrahydrofuran, 40ml water, 6g (0. 15mol) of sodium hydroxide ,1.2g PEG-400 and slowly warmed to reflux. While stirring added drop wise 4-Phenylthio-benzylchloride 30g (0. 12 mol 95percent), completion of the addition in approximately 30min and stirring at constant temperature for 4h,then the reaction was cooled, added 400ml of Diethyl ether, separatedaqueous layer, then aqueous layer was extracted with diethyl ether (200ml X2), combined the organic layer, washed with water , dried over anhydrous sodiumsulfate, filtrate , at the room temperature in filtrate liquid slowy & dropwise added 10ml concentrated nitric acid, precipitate solid, suction filtered,washed with diethyl ether, recrystallized using 95percent of ethanol to obtain white solid 37.3g, yield 82.1percent. mp 136-138oC.
74.7% At room temperature (25 °C) Sodium hydroxide, 1- (2,4-dichlorophenyl) -2-imidazol ethanol, water, toluene, tetrabutylammonium bromide administered into the reaction flask, heated with stirring to 58 °C 4-phenyl benzyl benzyl chloride in toluene was added dropwise, and the addition was completed in 1.5 h. Insulation reaction 12h, layers were separated aqueous layer was discarded, and the organic layer was washed with a saturated aqueous sodium chloride solution, washed with water, the toluene layer was dried over anhydrous magnesium sulfate, filtered and the filtrate under reduced pressure (pressure of 1330 Pa, a temperature of 55 °C) and concentrated to dryness recovered toluene to give an oil, was added a mixed solvent (ethyl acetate: toluene = 1: 1), added 20percent nitric acid in ethyl acetate solution at room temperature (25 °C) was stirred for 3h crystallization, filtration, water washing, collecting The filter cake was dried under normal pressure at 40 °C to give a pale yellow solid
71.4% 710 g of sodium hydroxide, 511.2 g of 1-(2,4-dichlorophenyl)-2-imidazoleethanol, 1136 ml of water, 5680 ml of toluene and 56.8 of tetrabutylammonium bromide at room temperature (25 °C). g, put into a 10L reaction bottle, stir and heat to 58 °C,A toluene solution of 4-phenylhydrazinobenzyl chloride (554.1 g - 1130 ml) was added dropwise, and the dropwise addition was completed over 1.5 hours. The reaction was carried out at 60 °C for 12 hours, the layers were separated, the aqueous layer was discarded, and the organic layer was washed three times with a saturated aqueous solution of sodium chloride (250 ml X 1 + 200 ml Chi 2).The mixture was washed twice with water (200 ml X 2 ), dried over anhydrous magnesium sulfate, filtered, and the filtrate was evaporated to dryness under reduced pressure (1330 Pa, temperature 55 °C) to yield toluene to give an oil of 1250.5 g. Toluene = 1:1) 5680ml, Further, and then 20percent of nitric acid was added 1136 ml of anethyl ester solution was stirred at 25 °C for 3 hours, filtered, washed with water, and the filter cake was collected and dried at 40 °C to give 738 g of pale yellow solid. The yield was 71.4percent, and the HPLC purity was 99.84percent.

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