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[ CAS No. 538-28-3 ] {[proInfo.proName]}

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Chemical Structure| 538-28-3
Chemical Structure| 538-28-3
Structure of 538-28-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 538-28-3 ]

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Product Details of [ 538-28-3 ]

CAS No. :538-28-3 MDL No. :MFCD00012583
Formula : C8H11ClN2S Boiling Point : -
Linear Structure Formula :- InChI Key :WJAASTDRAAMYNK-UHFFFAOYSA-N
M.W : 202.70 Pubchem ID :10852
Synonyms :

Calculated chemistry of [ 538-28-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.07
TPSA : 75.17 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 1.98
Log Po/w (SILICOS-IT) : 1.52
Consensus Log Po/w : 1.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.303 mg/ml ; 0.0015 mol/l
Class : Soluble
Log S (Ali) : -3.69
Solubility : 0.0411 mg/ml ; 0.000203 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.64
Solubility : 0.465 mg/ml ; 0.0023 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.24

Safety of [ 538-28-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P301+P310 UN#:2811
Hazard Statements:H300 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 538-28-3 ]

* 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 [ 538-28-3 ]

[ 538-28-3 ] Synthesis Path-Downstream   1~12

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  • [ 100137-41-5 ]
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  • [ 16487-46-0 ]
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  • 4
  • [ 628-30-8 ]
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  • [ 96331-54-3 ]
  • 5
  • [ 99-54-7 ]
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  • 6
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  • [ 150-60-7 ]
  • 9
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YieldReaction ConditionsOperation in experiment
96% With tert-butylhypochlorite; In water; acetonitrile; at 0 - 20℃; General procedure: Alkyl halide (or sulfate) (5 mmol) and thiourea (0.381 g, 5 mmol) were heated at reflux in EtOH (5 mL) for 1 h. After removal of the solvent in vacuum and washing with Et2O (3 × 5 mL), the corresponding S-alkyl isothiourea salt was obtained as a white solid in almost quantitative yield. Without purification, the product was transferred into a three-necked round-bottom flask equipped with a thermometer and an addition funnel in an ice-bath, followed by addition of water (0.45mL) and MeCN (10 mL). To the resultant vigorously stirred mixture was added dropwise a solution of t-BuOCl (2.86 mL) in MeCN (5 mL), keeping the inner temperature at 0?20 °C. The mixture was then stirred for 30 min. Removal of the solvent under vacuum, addition of Et2O (15 mL), washing with H2O (2 × 10 mL), drying over Na2SO4, and concentration under vacuum gave the desired product in high purity. The product was further purified by recrystalization from petroleum ether?EtOAc.
82% With hydrogenchloride; sodium chlorite; In acetonitrile; at 10 - 20℃; for 0.5h;Green chemistry; General procedure: Step 1. An alkyl halide or mesylate (5 mmol) and thiourea (0.381 g, 5 mmol) wererefluxed in 5 mL of ethanol for 1 h. After removal of the solvent in vacuum thecorresponding S-alkyl isothiourea salt was obtained as white solid or sticky oil.Step 2. A 50 mL three-necked flask equipped with a thermometer and asolid-addition funnel was immersed in an ice-bath. To the flask was sequentiallyadded NaClO2 solid (for isothiouronium chlorides or sulfonate, 1.61 g, 15 mmol; forisothiouronium bromides, 2.14 g, 20 mmol, 85percent purity), MeCN (10 mL), and thenconc. HCl (for isothiouronium chlorides or sulfonate, 3 mL; for isothiouroniumbromides, 4 mL) during 1 min at such a rate that the inner temperature was maintainedless than 10 °C. Then S-alkyl isothiourea salt was slowly added througth the solidaddition-funnel to keep the inner temperature less than 20 °C. After the addtion, theresulting mixture was stirred for another 30 min. Then 25 mL of water was added, and the resultant mixture was evaporated in vacuum at 15 °C to remove acetonitrile. Afteraddition of 100 mL of water, the solid products were obtained by filtration on aBuchner funnel and dried under an infrared lamp, while the liquid products wereobtained by extraction with 15 mL of ethyl acetate, drying with Na2SO4, andconcentration in vacuum.For 1,4-dibromobutane, the amounts of thiourea, NaClO2 solid, MeCN, and conc.HCl were doubled.
0.886 g With sodium hypochlorite; sulfuric acid; In diethyl ether; water; at 0 - 20℃; for 0.5h;Green chemistry; General procedure: The appropriate alkyl halide (or mesylate) (5 mmol) and thiourea (0.381 g, 5 mmol) were refluxed in EtOH (5 mL) for 1 h. After removal of the solvent in vacuum and washing with Et2O (3 × 5 mL), the corresponding S-alkyl isothiourea salt was obtained as a white solid or sticky oil in an almost quantitative yield. Without purification, the product was transferred into a three-necked round-bottomed flask equipped with a thermometer and an addition funnel in an ice-bath. Then, 6 M H2SO4 (2 mL), followed by Et2O (30 mL) were added. To the resultant vigorously stirred mixture was added dropwise 5percent bleach (for alkyl chlorides and mesylates, 30 mL; foralkyl bromides, 37.5 mL) by keeping the inner temperature 0?20 °C (for the preparation of alkanedisulfonyl dichlorides, 0.762 g, 10 mmol thiourea, 4 mL of 6 M H2SO4, 50 mL of Et2O, and 75 mL of 5percent bleach were used). After the addition, the mixture was stirred for another 30 min. The mixture was partitioned in a separatory funnel, and the ethereal phase was washed with brine (25 mL), dried (Na2SO4), and evaporated in vacuum to afford the desired product. The oily products were extracted with CHCl3 (3 × 2.5 mL) and evaporated to remove the by-product, bromine. If necessary, the products can be dissolved in minimal PE?EtOAc (5:1) and filtered through a column of silica gel (h = 5 cm) with PE?EtOAc (5:1) as eluent to remove the impurities (Table 2).
  • 10
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  • [ 141-97-9 ]
  • [ 3019-17-8 ]
  • 11
  • [ 100-44-7 ]
  • [ 17356-08-0 ]
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YieldReaction ConditionsOperation in experiment
86% In ethanol; at 95℃; for 2h; General procedure: The substituted benzyl halide (3 mmol) and thiourea (3 mmol) were dissolved in absolute ethanol (2 ml) and refluxed at 95 oC for 2 hours. The reaction mixture was then cooled to room temperature and stirred for an additional 12 hours. The resultant precipitate was filtered and washed with cold, absolute ethanol to afford a desired product.
In ethanol; for 0.5h;Reflux; S-benzylisothiouronium chloride (SBTC)was synthesized by mixing 5 g of thiourea (99percentAR, Merck) and 5ml of benzyl chloride(99percent, AR, Merck) in ethanol. The contents were refluxed for half an hour and on cooling a white crystalline precipitate of S-benzylisothiouronium chloride salt was obtained. The synthesized material was washed several times with doubly distilled water to remove the impurities. The sample was repeatedly recrystallized from 0.2M HCl to enhance the degree of purity. Equimolar solutions of S-benzylisothiouranium chloride (SBTC) and potassium nitrate were prepared separately in minimum amount of water and mixed together. The mixture was refluxed for half an hour and cooled to room temperat ure. The precipitate was filtered and washed thoroughly with triple distilled water. The salt was repeatedly recrystallised from 0.2 M HNO 3 to get the material of very high purity. The melting point of the SBTN was determined to be 190 °C. The formation of SBTN has been represented by the following scheme:
In ethanol; for 1h;Reflux; Green chemistry; General procedure: Step 1. An alkyl halide or mesylate (5 mmol) and thiourea (0.381 g, 5 mmol) wererefluxed in 5 mL of ethanol for 1 h. After removal of the solvent in vacuum thecorresponding S-alkyl isothiourea salt was obtained as white solid or sticky oil.Step 2. A 50 mL three-necked flask equipped with a thermometer and asolid-addition funnel was immersed in an ice-bath. To the flask was sequentiallyadded NaClO2 solid (for isothiouronium chlorides or sulfonate, 1.61 g, 15 mmol; forisothiouronium bromides, 2.14 g, 20 mmol, 85percent purity), MeCN (10 mL), and thenconc. HCl (for isothiouronium chlorides or sulfonate, 3 mL; for isothiouroniumbromides, 4 mL) during 1 min at such a rate that the inner temperature was maintainedless than 10 °C. Then S-alkyl isothiourea salt was slowly added througth the solidaddition-funnel to keep the inner temperature less than 20 °C. After the addtion, theresulting mixture was stirred for another 30 min. Then 25 mL of water was added, and the resultant mixture was evaporated in vacuum at 15 °C to remove acetonitrile. Afteraddition of 100 mL of water, the solid products were obtained by filtration on aBuchner funnel and dried under an infrared lamp, while the liquid products wereobtained by extraction with 15 mL of ethyl acetate, drying with Na2SO4, andconcentration in vacuum.For 1,4-dibromobutane, the amounts of thiourea, NaClO2 solid, MeCN, and conc.HCl were doubled.
In ethanol; for 1h;Reflux; General procedure: The appropriate alkyl halide (or mesylate) (5 mmol) and thiourea (0.381 g, 5 mmol) were refluxed in EtOH (5 mL) for 1 h. After removal of the solvent in vacuum and washing with Et2O (3 × 5 mL), the corresponding S-alkyl isothiourea salt was obtained as a white solid or sticky oil in an almost quantitative yield. Without purification, the product was transferred into a three-necked round-bottomed flask equipped with a thermometer and an addition funnel in an ice-bath. Then, 6 M H2SO4 (2 mL), followed by Et2O (30 mL) were added. To the resultant vigorously stirred mixture was added dropwise 5percent bleach (for alkyl chlorides and mesylates, 30 mL; foralkyl bromides, 37.5 mL) by keeping the inner temperature 0?20 °C (for the preparation of alkanedisulfonyl dichlorides, 0.762 g, 10 mmol thiourea, 4 mL of 6 M H2SO4, 50 mL of Et2O, and 75 mL of 5percent bleach were used). After the addition, the mixture was stirred for another 30 min. The mixture was partitioned in a separatory funnel, and the ethereal phase was washed with brine (25 mL), dried (Na2SO4), and evaporated in vacuum to afford the desired product. The oily products were extracted with CHCl3 (3 × 2.5 mL) and evaporated to remove the by-product, bromine. If necessary, the products can be dissolved in minimal PE?EtOAc (5:1) and filtered through a column of silica gel (h = 5 cm) with PE?EtOAc (5:1) as eluent to remove the impurities (Table 2).
In ethanol; for 1h;Reflux; General procedure: Alkyl halide (or sulfate) (5 mmol) and thiourea (0.381 g, 5 mmol) were heated at reflux in EtOH (5 mL) for 1 h. After removal of the solvent in vacuum and washing with Et2O (3 × 5 mL), the corresponding S-alkyl isothiourea salt was obtained as a white solid in almost quantitative yield. Without purification, the product was transferred into a three-necked round-bottom flask equipped with a thermometer and an addition funnel in an ice-bath, followed by addition of water (0.45mL) and MeCN (10 mL). To the resultant vigorously stirred mixture was added dropwise a solution of t-BuOCl (2.86 mL) in MeCN (5 mL), keeping the inner temperature at 0?20 °C. The mixture was then stirred for 30 min. Removal of the solvent under vacuum, addition of Et2O (15 mL), washing with H2O (2 × 10 mL), drying over Na2SO4, and concentration under vacuum gave the desired product in high purity. The product was further purified by recrystalization from petroleum ether?EtOAc.
In ethanol; at 80℃; for 2h; General procedure: Alkyl halide (1 mmol) and thiourea (0.076 g, 1.0 mmol) were heated at reflux in EtOH (5 mL) for 2 h. The reaction mixture was cooled to room temperature, then ninhydrin (0.178 g, 1 mmol) in water (5 mL) was added and the mixture stirred for an additional 45 min. Compounds 4 were obtained in almost quantitative yields by filtration of the reaction mixture as white or light-cream solids. The filtrates could be washed with cold ethyl acetate or dichloromethane, if necessary.

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  • [ 7669-54-7 ]
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