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[ CAS No. 1193-82-4 ] {[proInfo.proName]}

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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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3d Animation Molecule Structure of 1193-82-4
Chemical Structure| 1193-82-4
Chemical Structure| 1193-82-4
Structure of 1193-82-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1193-82-4 ]

CAS No. :1193-82-4 MDL No. :MFCD00002088
Formula : C7H8OS Boiling Point : -
Linear Structure Formula :- InChI Key :JXTGICXCHWMCPM-UHFFFAOYSA-N
M.W : 140.20 Pubchem ID :14516
Synonyms :

Calculated chemistry of [ 1193-82-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.85
TPSA : 36.28 Ų

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) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 0.55
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 1.08
Consensus Log Po/w : 1.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.48
Solubility : 4.61 mg/ml ; 0.0329 mol/l
Class : Very soluble
Log S (Ali) : -0.88
Solubility : 18.3 mg/ml ; 0.131 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.77
Solubility : 0.235 mg/ml ; 0.00168 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 1193-82-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P264-P271-P280-P280-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P362+P364-P403+P233-P405-P501 UN#:1760
Hazard Statements:H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1193-82-4 ]

* 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.

  • Upstream synthesis route of [ 1193-82-4 ]
  • Downstream synthetic route of [ 1193-82-4 ]

[ 1193-82-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 768-66-1 ]
  • [ 1193-82-4 ]
  • [ 79-55-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1995, vol. 68, # 5, p. 1401 - 1408
  • 2
  • [ 100-68-5 ]
  • [ 7205-94-9 ]
  • [ 1193-82-4 ]
  • [ 3112-85-4 ]
  • [ 7205-98-3 ]
YieldReaction ConditionsOperation in experiment
65 %Chromat. With sodium hypochlorite pentahydrate In water; acetonitrile at 23 - 28℃; for 3 h; General procedure: 0.25 g (2 mmol) of thioanisole as a substrate, 10 mL of acetonitrile and 2 mL of water were placed in a 50 mL three-necked flask.The internal temperature of the flask was 23 ° C.0.79 g (4.8 mmol) of sodium hypochlorite pentahydrate crystals was added thereto at a time and stirred.The internal temperature of the flask rose to 28 ° C. and gradually decreased.GC analysis was carried out 3 hours after the start of the reaction, and 22percent of methyl phenyl sulfoxide,65percent of methyl phenyl sulfone was formed.As a by-product,6percent of chloromethyl phenyl sulfoxide,7percent of chloromethyl phenyl sulfone,A total of 0.8percent of higher order chlorides were observed.0.79 g (4.8 mmol) of sodium hypochlorite pentahydrate crystals was added and stirring was continued for 1 hour.Thioanisole,Methyl phenyl sulfoxide was completely disappeared and 87percent of methyl phenyl sulfone was formed.As impurities,11percent chloromethyl phenyl sulfone,0.5percent dichloromethyl phenyl sulfone,Production of trichloromethyl phenyl sulfone 1.3percent was observed.
Reference: [1] Patent: JP2017/52730, 2017, A, . Location in patent: Paragraph 0046
  • 3
  • [ 1193-82-4 ]
  • [ 3112-85-4 ]
  • [ 426-58-4 ]
  • [ 20808-12-2 ]
  • [ 1535-65-5 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1996, vol. 44, # 4, p. 703 - 708
[2] Chemical and Pharmaceutical Bulletin, 1996, vol. 44, # 4, p. 703 - 708
[3] Chemical and Pharmaceutical Bulletin, 1996, vol. 44, # 4, p. 703 - 708
[4] Chemical and Pharmaceutical Bulletin, 1996, vol. 44, # 4, p. 703 - 708
[5] Chemistry Letters, 1995, # 7, p. 581 - 582
  • 4
  • [ 109-72-8 ]
  • [ 1193-82-4 ]
  • [ 79099-07-3 ]
  • [ 159635-22-0 ]
YieldReaction ConditionsOperation in experiment
79% With diisopropylamine In tetrahydrofuran; N,N',N''-triethylenephosphoramide; hexane; ethyl acetate; <i>tert</i>-butyl alcohol Step 1) 1-t-Butoxycarbonyl-3-hydroxy-4-methylenepiperidine
n-Butyl lithium (9.57 mL, 2.45M in hexane, 23.7 mmol) was added to a -78° C. solution of diisopropylamine (3.32 mL, 23.7 mmol) in TEF (15 mL).
After 30 min at -78° C., methyl phenyl sulfoxide (3.32 g, 23.7 mmol) in THF (4 mL) was added.
The solution was warmed to 0° C. and cooled back down to -78° C. 1-t-butoxycarbonyl-4-piperidinone (4.69 g, 23.7 mmol) in TXF (20 mL) was added.
The reaction was warmed to room temp, quenched by addition of solid NH4 Cl, concentrated in vacuo, and partitioned between H2 O (100 mL) and EtOAc (100 mL).
The organic layer was washed with H2 O (50 mL) brine (50 mL), dried (MgSO4), and concentrated in vacuo.
The resultant oil was heated at 80° C. in t-butanol (50 mL) with potassium t-butoxide (3.4g, 30 mmol) for 2 h.
Solid NH4 Cl was added, and the reaction was concentrated in vacuo and partitioned between H2 O (100 mL) and EtOAc (100 mL).
The EtOAc was washed with brine (50 mL), dried (MgSO4), concentrated in vacuo and purified by column chromatography (silica gel 60, 0-50percent EtOAc/hexane) to yield 4.47 g (79percent) of the title compound as a crystalline solid. 1 H NMR (400 MHz, DMSO-d6) δ 5.21 (d,1H), 4.96 (s, 1H), 4.77 (s, 1H), 3.82 (t, 2H), 3.67 (dt, 1H), 2.83 (dt, 1H), 2.77-2.50 (brd d, 1H), 2.26 (dt, 1H), 2.01 (ddd, 1H), 1.38 (s, 9H) ppm.
79% With diisopropylamine In tetrahydrofuran; hexane; ethyl acetate; <i>tert</i>-butyl alcohol Step 1) 1-t-Butoxycarbonyl-3-hydroxy-4-methylenepiperidine
n-Butyl lithium (9.57 mL, 2.45M in hexane, 23.7 mmol) was added to a -78° C. solution of diisopropylamine (3.32 mL, 23.7 mmol) in THF (15 mL).
After 30 min at -78° C., methyl phenyl sulfoxide (3.32 g, 23.7 mmol) in THF (4 mL) was added.
The solution was warmed to 0° C. and cooled back down to -78° C. 1-t-butoxycarbonyl-4-piperidinone (4.69 g, 23.7 mmol) in THF (20 mL) was added.
The reaction was warmed to room temp, quenched by addition of solid NH4 Cl, concentrated in vacuo, and partitioned between H2 O (100 mL) and EtOAc (100 mL).
The organic layer was washed with H2 O (50 mL) brine (50 mL), dried (MgSO4), and concentrated in vacuo.
The resultant oil was heated at 80° C. in t-butanol (50 mL) with potassium t-butoxide (3.4g, 30 mmol) for 2 h.
Solid NH4 Cl was added, and the reaction was concentrated in vacuo and partitioned between H2 O (100 mL) and EtOAc (100 mL).
The EtOAc was washed with brine (50 mL), dried (MgSO4), concentrated in vacuo and purified by column chromatography (silica gel 60, 0-50percent EtOAc/hexane) to yield 4.47 g (79percent) of the title compound as a crystalline solid.
1 H NMR (400 MHz, DMSO-d6) δ 5.21 (d, 1H), 4.96 (s, 1H), 4.77 (s, 1H), 3.82 (t, 2H), 3.67 (dt, 1H), 2.83 (dt, 1H), 2.77-2.50 (brd d, 1H), 2.26 (dt, 1H), 2.01 (ddd, 1H), 1.38 (s, 9H) ppm.
Reference: [1] Patent: US5962462, 1999, A,
[2] Patent: US6013652, 2000, A,
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