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[ CAS No. 325744-41-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 325744-41-0
Chemical Structure| 325744-41-0
Structure of 325744-41-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 325744-41-0 ]

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Product Citations

Product Details of [ 325744-41-0 ]

CAS No. :325744-41-0 MDL No. :MFCD01935948
Formula : C11H10ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UAVKQZLQYPVICE-UHFFFAOYSA-N
M.W : 223.66 Pubchem ID :2764058
Synonyms :

Calculated chemistry of [ 325744-41-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.19
TPSA : 35.26 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 3.36
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.177 mg/ml ; 0.00079 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.344 mg/ml ; 0.00154 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.91
Solubility : 0.00274 mg/ml ; 0.0000122 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.51

Safety of [ 325744-41-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P271-P280-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 325744-41-0 ]

* 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 [ 325744-41-0 ]

[ 325744-41-0 ] Synthesis Path-Downstream   1~14

  • 2
  • [ 3717-21-3 ]
  • [ 624-65-7 ]
  • [ 325744-41-0 ]
  • 3
  • [ 123-11-5 ]
  • [ 325744-41-0 ]
  • 4
  • [ 325744-41-0 ]
  • [ 1105058-57-8 ]
  • 5-((2-(2,3-difluorophenyl)-5H-imidazo[4,5-d]pyridazin-5-yl)methyl)-3-(4-methoxyphenyl)isoxazole hydrochloride [ No CAS ]
  • 5
  • 3-chloro-1-(4-methoxyphenyl)but-3-en-1-one oxime [ No CAS ]
  • [ 325744-41-0 ]
  • 6
  • C11H11ClO2 [ No CAS ]
  • [ 325744-41-0 ]
  • 7
  • [ 325744-41-0 ]
  • [ 338982-43-7 ]
  • 8
  • [ 325744-41-0 ]
  • [ 1262439-59-7 ]
YieldReaction ConditionsOperation in experiment
With sodium azide; In N,N-dimethyl-formamide; at 20.0℃; General procedure: To a stirred solution of ?a? derivatives in freshly distilled CH2Cl2 under N2 atmosphere, at roomtemperature, thionyl chloride (1.5 eq) was added. The reactions were monitored by TLC and, at thetotal consumption of the starting material, they were quenched with cold water and extracted withCH2Cl2. Next, the crude products were solubilized in DMF followed by addition of sodium azide (1.5eq). The reactions were kept at room temperature until TLC analyses indicated the disappearance ofthe starting material, then, they were quenched with water and extracted with EtOAc. In the last step,the crude azide derivatives were solubilized in THF followed by addition of triphenylphosphine (1.5 eq).The reactions were maintained overnight at room temperature, quenched by addition of aqueousNa2CO3 [5% (m/v)] and extracted with EtOAc. The crude amine derivatives (compound d) were usedfor the synthesis of the isoxazolyl-sulfonamide derivatives 1-20 without any further purification.
  • 9
  • [ 325744-41-0 ]
  • N-((3-(4-methoxyphenyl)isoxazol-5-yl)methyl)-4-methylbenzenesulfonamide [ No CAS ]
  • 10
  • [ 325744-41-0 ]
  • 4-chloro-N-((3-(4-methoxyphenyl)isoxazol-5-yl)methyl)benzenesulfonamide [ No CAS ]
  • 11
  • [ 325744-41-0 ]
  • [ 343372-73-6 ]
  • 12
  • [ 325744-41-0 ]
  • N-((3-(4-methoxyphenyl)isoxazol-5-yl)methyl)-4-nitrobenzenesulfonamide [ No CAS ]
  • 13
  • [ 206055-86-9 ]
  • [ 325744-41-0 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride; In dichloromethane; at 20.0℃;Inert atmosphere; General procedure: To a stirred solution of ?a? derivatives in freshly distilled CH2Cl2 under N2 atmosphere, at roomtemperature, thionyl chloride (1.5 eq) was added. The reactions were monitored by TLC and, at thetotal consumption of the starting material, they were quenched with cold water and extracted withCH2Cl2. Next, the crude products were solubilized in DMF followed by addition of sodium azide (1.5eq). The reactions were kept at room temperature until TLC analyses indicated the disappearance ofthe starting material, then, they were quenched with water and extracted with EtOAc. In the last step,the crude azide derivatives were solubilized in THF followed by addition of triphenylphosphine (1.5 eq).The reactions were maintained overnight at room temperature, quenched by addition of aqueousNa2CO3 [5% (m/v)] and extracted with EtOAc. The crude amine derivatives (compound d) were usedfor the synthesis of the isoxazolyl-sulfonamide derivatives 1-20 without any further purification.
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