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[ CAS No. 1851-09-8 ]

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3d Animation Molecule Structure of 1851-09-8
Chemical Structure| 1851-09-8
Chemical Structure| 1851-09-8
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Product Details of [ 1851-09-8 ]

CAS No. :1851-09-8 MDL No. :MFCD00045626
Formula : C8H6ClNO2S Boiling Point : 421.2°C at 760 mmHg
Linear Structure Formula :- InChI Key :N/A
M.W :215.66 g/mol Pubchem ID :-
Synonyms :

Calculated chemistry of of [ 1851-09-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.1
TPSA : 66.31 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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 2.72
Log Po/w (MLOGP) : 1.47
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.908 mg/ml ; 0.00421 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.577 mg/ml ; 0.00267 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.079 mg/ml ; 0.000366 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 1851-09-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501 UN#:3439
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1851-09-8 ]

* 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 [ 1851-09-8 ]

[ 1851-09-8 ] Synthesis Path-Downstream   1~32

  • 1
  • [ 1851-09-8 ]
  • [ 80410-57-7 ]
  • α-(4-chloro-benzenesulfonyl)-3-methoxy-4-nitro-cinnamonitrile [ No CAS ]
  • 2
  • [ 4651-91-6 ]
  • [ 1851-09-8 ]
  • [ 128277-21-4 ]
  • [ 128277-22-5 ]
YieldReaction ConditionsOperation in experiment
1: 56% 2: 29% In 1,4-dioxane for 12h; Ambient temperature;
  • 3
  • [ 4506-71-2 ]
  • [ 1851-09-8 ]
  • [ 91225-80-8 ]
YieldReaction ConditionsOperation in experiment
50% With hydrogenchloride In 1,4-dioxane for 8h;
50% With hydrogenchloride In 1,4-dioxane
  • 5
  • [ 1851-09-8 ]
  • [ 52217-02-4 ]
  • [ 113525-47-6 ]
YieldReaction ConditionsOperation in experiment
72% With sodium hydrogencarbonate In ethanol; toluene for 1h; Heating;
  • 6
  • [ 1851-09-8 ]
  • [ 103-72-0 ]
  • [ 25979-68-4 ]
YieldReaction ConditionsOperation in experiment
(i) Na, (ii) /BRN= 471392/, (iii) aq. HCl; Multistep reaction;
With sodium ethanolate In 1,4-dioxane; ethanol for 44h; Ambient temperature;
  • 7
  • [ 110-52-1 ]
  • [ 1851-09-8 ]
  • 1-(4-Chloro-benzenesulfonyl)-cyclopentanecarbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride at 20℃; for 3h;
  • 8
  • [ 111-24-0 ]
  • [ 1851-09-8 ]
  • 1-(4-Chloro-benzenesulfonyl)-cyclohexanecarbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride at 20℃; for 3h;
  • 9
  • [ 1851-09-8 ]
  • [ 106-93-4 ]
  • 1-(4-Chloro-benzenesulfonyl)-cyclopropanecarbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
94% With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride at 20℃; for 3h;
  • 10
  • [ 1851-09-8 ]
  • [ 109-64-8 ]
  • 1-(4-Chloro-benzenesulfonyl)-cyclobutanecarbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride at 20℃; for 3h;
  • 11
  • [ 1445-45-0 ]
  • [ 1851-09-8 ]
  • [ 243984-82-9 ]
YieldReaction ConditionsOperation in experiment
68% With acetic anhydride; zinc(II) chloride at 125 - 130℃;
  • 12
  • [ 1851-09-8 ]
  • [ 707-07-3 ]
  • 2-(4-chlorophenylsulfonyl)-3-methoxy-3-phenylacrylonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
50% With acetic anhydride at 140℃; for 7h;
  • 13
  • [ 40018-26-6 ]
  • [ 1851-09-8 ]
  • [ 360071-45-0 ]
YieldReaction ConditionsOperation in experiment
82% With 1,8-diazabicyclo[5.4.0]undec-7-ene In ethanol at 20℃; for 16h;
  • 14
  • [ 17452-27-6 ]
  • [ 1851-09-8 ]
  • [ 74-88-4 ]
  • 2-(4-chlorophenylsulfonyl)-3-methylsulfanyl-3-(pyridin-3-ylamino)acrylonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
16% Stage #1: pyridin-3-yl isothiocyanate; 2-(4-chlorobenzenesulfonyl)acetonitrile With potassium carbonate In acetone at 20℃; for 4h; Stage #2: methyl iodide In acetone at 20℃; for 16h;
  • 15
  • [ 1851-09-8 ]
  • [ 6590-93-8 ]
  • [ 74-88-4 ]
  • 2-(4-chlorophenylsulfonyl)-3-(3,5-dichlorophenylamino)-3-methylsulfanylacrylonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% Stage #1: 2-(4-chlorobenzenesulfonyl)acetonitrile; 3,5-dichlorophenylisothiocyanate With potassium carbonate In acetone at 20℃; for 17h; Stage #2: methyl iodide In acetone at 20℃; for 0.75h;
1.42 g (72%) With potassium carbonate In acetone 7.1 1 1 2-(4-Chlorophenylsulfonyl)-3-(3,5-dichlorophenylamino)-3-methylsulfanyl-2-propenenitrile To a solution of 4-chlorophenylsulfonylacetonitrile (1.00 g, 4.6 mmol) in dry acetone (10 ml) first dry potassium carbonate (1.28 g, 9.3 mmol) and then 3,5-dichlorophenyl isothiocyanate (0.99 g, 4.9 mmol) were added. The resulting mixture was stirred at room temperature under nitrogen for 4 h, and then filtered. To the filtrate methyl iodide (0.86 ml, 13.9 mmol) was added. The mixture was stirred at room temperature for 45 min.. Then pH was adjusted to 1 with 1N aqueous HCl. The precipitate was filtered off and washed with water to give 1.86 g (93%) of a crude product. Recrystallisation from ethyl acetate/heptane (1:1) gave 1.42 g (72%) of the title compound contaminated with 4-chlorophenylsulfonylacetonitrile. Mp 128-131° C. 1H NMR (200 MHz, CDCl3): δ=2.25 (s, 3H), 7.20 (d, 2H), 7.30 (t, 1H), 7.55 (d, 2H), 7.85 (d, 2H), 9.80 (br s, 1H); El SP/MS: 434 (M+), 436 (M+2).
  • 16
  • [ 1851-09-8 ]
  • [ 23165-29-9 ]
  • [ 74-88-4 ]
  • 3-[N-[3,5-bis(trifluoromethyl)phenyl]-N-methylamino]-2-(4-chlorophenylsulfonyl)-3-methylsulfanylacrylonitrile [ No CAS ]
  • N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-chlorobenzenesulfonyl)-2-cyano-2-methylthioacetimidic acid methyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
1: 60% 2: 20% Stage #1: 2-(4-chlorobenzenesulfonyl)acetonitrile; 3,5-bistrifluoromethylphenylisothiocyanate With potassium carbonate In acetone at 20℃; for 2h; Stage #2: methyl iodide In acetone at 20℃; for 18h;
  • 17
  • [ 1851-09-8 ]
  • [ 23165-29-9 ]
  • [ 74-88-4 ]
  • 3-[3,5-bis(trifluoromethyl)phenylamino]-2-(4-chlorophenylsulfonyl)-3-methylsulfanylacrylonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% Stage #1: 2-(4-chlorobenzenesulfonyl)acetonitrile; 3,5-bistrifluoromethylphenylisothiocyanate With potassium carbonate In acetone at 20℃; for 4.5h; Stage #2: methyl iodide In acetone at 20℃; for 2h;
  • 18
  • [ 1851-09-8 ]
  • [ 104968-58-3 ]
  • [ 74-88-4 ]
  • 2-(4-chlorophenylsulfonyl)-3-(3,5-dimethoxyphenylamino)-3-methylsulfanylacrylonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% Stage #1: 2-(4-chlorobenzenesulfonyl)acetonitrile; 1-isothiocyanato-3,5-dimethoxybenzene With potassium carbonate In acetone at 20℃; for 2.25h; Stage #2: methyl iodide In acetone at 20℃; for 4h;
1.27 g (65%) With potassium carbonate In 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran; acetone 10.1 1 1 2-(4-Chlorophenylsulfonyl)-3-(3,5-dimethoxyphenylamino)-3-methylsulfanyl-2-propenenitrile To a solution of 4-chlorophenylsulfonylacetonitrile (1.00 g, 4.6 mmol) in dry acetone (10 ml) first dry potassium carbonate (1.28 9, 9.3 mmol) and then 3,5-dimethoxyphenyl isothiocyanate (0.96 g, 4.9 mmol) were added. The resulting mixture was stirred at room temperature under nitrogen for 2 h 15 min and then filtered. To the filtrate methyl iodide (0.86 ml, 13.9 mmol) was added. The mixture was stirred at room temperature for 4 h. The reaction mixture was concentrated. The residue was dissolved in DCM, washed with water, dried (Na2SO4) and concentrated. The residue was crystallized from ethyl acetate/heptane 1:2 to give 1.27 g (65%) of the title compound. Mp 119.5-123° C.; 1H NMR (200 MHz, CDCl3): δ=2.29 (s, 3H), 3.80 (s, 6H), 3.36 (m, 3H), 7.53 (d, 2H), 7.87 (d, 2H), 9.82 (br s, 1H); El SP/MS: 424 (M+).
  • 19
  • [ 1851-09-8 ]
  • [ 113504-93-1 ]
  • [ 74-88-4 ]
  • 3-(benzo[1,3]dioxol-5-ylamino)-2-(4-chlorophenylsulfonyl)-3-methylsulfanylacrylonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
94% Stage #1: 2-(4-chlorobenzenesulfonyl)acetonitrile; 5-isothiocyanato-benzo[1,3]dioxole With potassium carbonate In acetone at 20℃; for 60h; Stage #2: methyl iodide In acetone at 20℃; for 1.5h;
  • 20
  • [ 1851-09-8 ]
  • [ 21087-64-9 ]
  • 7-amino-3-<i>tert</i>-butyl-8-(4-chloro-benzenesulfonyl)-1<i>H</i>-pyrazolo[5,1-<i>c</i>][1,2,4]triazin-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% With pyridine for 4h; Heating;
  • 21
  • [ 1851-09-8 ]
  • [ 121-44-8 ]
  • [ 56413-95-7 ]
  • 5-chloro-6-[(4-chloro-benzenesulfonyl)-cyano-methyl]-pyrazine-2,3-dicarbonitrile; compound with triethyl-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% In N,N-dimethyl-formamide at 20℃; for 1h;
  • 22
  • [ 1851-09-8 ]
  • [ 68-11-1 ]
  • 2-[(4-chlorophenyl)sulfonyl]methylidene}thiazolidin-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With pyridine for 10h; Heating;
  • 23
  • [ 18527-19-0 ]
  • [ 1851-09-8 ]
YieldReaction ConditionsOperation in experiment
92% With N,N'-dibenzyl-N,N,N',N'-tetramethylethylenediammonium bis(permanganate); acetic acid In acetonitrile at 20℃; for 0.0333333h;
With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0℃; for 2h;
With dihydrogen peroxide; acetic acid
  • 24
  • [ 30742-60-0 ]
  • [ 1851-09-8 ]
  • C20H18ClN3O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% With chloro-trimethyl-silane In N,N-dimethyl-formamide Heating;
  • 25
  • [ 1851-09-8 ]
  • [ 5499-70-7 ]
  • C24H23ClN4O2S [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% With chloro-trimethyl-silane In N,N-dimethyl-formamide Heating;
  • 26
  • [ 1851-09-8 ]
  • [ 326008-59-7 ]
  • C23H20ClN3O2S [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% With chloro-trimethyl-silane In N,N-dimethyl-formamide Heating;
  • 27
  • [ 1851-09-8 ]
  • 2-[(4-chlorophenyl)sulfonyl]methylidene}-3-(2-oxo-2-phenylethyl)thiazolidin-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 83 percent / pyridine / 10 h / Heating 2: 90 percent / K2CO3 / dimethylformamide / 20 °C
  • 28
  • [ 1851-09-8 ]
  • 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonyl]methylidene}thiazolidin-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 83 percent / pyridine / 10 h / Heating 2: 90 percent / K2CO3 / dimethylformamide / 20 °C
  • 29
  • [ 1851-09-8 ]
  • 3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonyl]methylidene}thiazolidin-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 83 percent / pyridine / 10 h / Heating 2: 89 percent / K2CO3 / dimethylformamide / 20 °C
  • 30
  • [ 1851-09-8 ]
  • 7-(4-chlorophenyl)sulfonyl-2-(dimethylamino)methylidene-5-(phenylcarbonyl)pyrrolo[2,1-b]thiazol-3(2H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 83 percent / pyridine / 10 h / Heating 2: 90 percent / K2CO3 / dimethylformamide / 20 °C 3: 63 percent / POCl3 / 2 h / 60 - 70 °C
  • 31
  • [ 1851-09-8 ]
  • 5-(4-bromophenyl)carbonyl-7-(4-chlorophenyl)sulfonyl-2-[(dimethylamino)methylidene]pyrrolo[2,1-b]thiazol-3(2H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 83 percent / pyridine / 10 h / Heating 2: 89 percent / K2CO3 / dimethylformamide / 20 °C 3: 59 percent / POCl3 / 2 h / 60 - 70 °C
  • 32
  • [ 1851-09-8 ]
  • 5-(4-chlorophenyl)carbonyl-7-(4-chlorophenyl)sulfonyl-2-[(dimethylamino)methylidene]pyrrolo[2,1-b]thiazol-3(2H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 83 percent / pyridine / 10 h / Heating 2: 90 percent / K2CO3 / dimethylformamide / 20 °C 3: 58 percent / POCl3 / 2 h / 60 - 70 °C
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