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[ CAS No. 51419-59-1 ] {[proInfo.proName]}

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Chemical Structure| 51419-59-1
Chemical Structure| 51419-59-1
Structure of 51419-59-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 51419-59-1 ]

CAS No. :51419-59-1 MDL No. :MFCD01631931
Formula : C8H9ClO2S Boiling Point : -
Linear Structure Formula :- InChI Key :JALKUHLLMWYIAT-UHFFFAOYSA-N
M.W : 204.67 Pubchem ID :2794648
Synonyms :

Calculated chemistry of [ 51419-59-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.13
TPSA : 42.52 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 2.99
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.76
Solubility : 0.352 mg/ml ; 0.00172 mol/l
Class : Soluble
Log S (Ali) : -2.78
Solubility : 0.341 mg/ml ; 0.00166 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0376 mg/ml ; 0.000184 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 51419-59-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 51419-59-1 ]

* 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 [ 51419-59-1 ]

[ 51419-59-1 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 292638-84-7 ]
  • [ 51419-59-1 ]
  • [ 104-82-5 ]
  • 1-chloro-1-phenyl-2-(p-methylbenzyl)sulfonylethane [ No CAS ]
  • 2
  • [ 51-28-5 ]
  • [ 51419-59-1 ]
  • [ 56157-88-1 ]
  • 3
  • [ 51419-59-1 ]
  • [ 18107-18-1 ]
  • [ 73839-45-9 ]
  • 4
  • [ 51419-59-1 ]
  • [ 78314-64-4 ]
  • [ 78314-66-6 ]
  • 6
  • [ 51419-59-1 ]
  • [ 88549-88-6 ]
  • [ 88549-89-7 ]
  • 7
  • [ 51419-59-1 ]
  • [ 18869-29-9 ]
  • [ 95495-85-5 ]
  • 8
  • [ 51419-59-1 ]
  • [ 1588-49-4 ]
  • [ 126505-04-2 ]
  • 9
  • [ 51419-59-1 ]
  • [ 18869-29-9 ]
  • [ 2510-76-1 ]
  • [ 104-87-0 ]
  • 10
  • [ 51419-59-1 ]
  • [ 110661-60-4 ]
  • 11
  • [ 51419-59-1 ]
  • [ 106-49-0 ]
  • Di-p-tolyl-methanesulfonamide [ No CAS ]
  • 12
  • [ 51419-59-1 ]
  • [ 106-47-8 ]
  • N-(4-Chloro-phenyl)-C-p-tolyl-methanesulfonamide [ No CAS ]
  • 13
  • [ 51419-59-1 ]
  • [ 104-94-9 ]
  • N-(4-methoxyphenyl)-1-(4-methylphenyl)methanesulfonamide [ No CAS ]
  • 14
  • [ 104-82-5 ]
  • [ 51419-59-1 ]
YieldReaction ConditionsOperation in experiment
General procedure: Various substituted BnCl 9a?k (2.5 mmol) and thiourea (0.19 g,2.5 mmol) were refluxed together in EtOH (2.5 mL) for 1 h. After removalof EtOH at reduced pressure, the obtained solid was slowly added to a mixture of NCS (1.33 g, 10 mmol), 2M HCl (0.68 mL) and MeCN (4 mL) over 30 min. After completion of the reaction, the MeCN was removed on a rotary evaporator. Then H2O (3 mL) was added, and the white solid was filtered and dried under an infrared lamp to afford 10a?k (70percent?93percent), respectively, which did not require further purification.Then, 10a?k were treated with ammonia solution (1 mL) inacetone (2 mL) at 0 °C for 4 h. After removal of acetone at reducedpressure, the crude was extract with EtOAc, and the combined organiclayers were washed with H2O, and brine. After drying over Na2SO4,filtering, and concentrating of the organic phase, the resulting yellowsolid 11a?k was used directly in the next step. Finally, 11a?k and ethylchloroformate (1.2 eq) were refluxed together in the presence K2CO3(1.5 eq) in acetone (5.0 mL) for 4 h obtained 12a?k.
  • 15
  • [ 940-63-6 ]
  • [ 51419-59-1 ]
YieldReaction ConditionsOperation in experiment
79% 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.
0.665 g 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.
0.899 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).
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