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[ CAS No. 1798-83-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1798-83-0
Chemical Structure| 1798-83-0
Structure of 1798-83-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1798-83-0 ]

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Product Details of [ 1798-83-0 ]

CAS No. :1798-83-0 MDL No. :MFCD00084951
Formula : C11H15Cl2NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :MQURAWQCJQTMJM-UHFFFAOYSA-N
M.W : 248.15 Pubchem ID :200370
Synonyms :

Calculated chemistry of [ 1798-83-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 65.93
TPSA : 20.31 ?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) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.01
Log Po/w (WLOGP) : 3.28
Log Po/w (MLOGP) : 2.59
Log Po/w (SILICOS-IT) : 2.63
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.31
Solubility : 0.122 mg/ml ; 0.000493 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.197 mg/ml ; 0.000792 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.89
Solubility : 0.032 mg/ml ; 0.000129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 1798-83-0 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1798-83-0 ]

* 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 [ 1798-83-0 ]

[ 1798-83-0 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 1798-83-0 ]
  • [ 1798-84-1 ]
  • 2
  • [ 288-32-4 ]
  • [ 1798-83-0 ]
  • [ 113193-72-9 ]
YieldReaction ConditionsOperation in experiment
In water; for 5h;Reflux; General procedure: The appropriate acetophenone 1a-d (200 mmol), dimethylamine hydrochloride (270 mmol) andparaformaldehyde (90 mmol) were heated to reflux in absolute ethanol (35 mL) in the presence ofcatalytic amount of concentrated hydrochloric acid (0.5 mL). Reflux of the reaction mixture was continuedunder stirring for two hours, cooled and acetone (200 mL) was added. The formed Mannich basehydrochlorides 2a-d were precipitated, filtered off and dried. Subsequently, compounds 2a-d (100 mmol)were dissolved in water (100 mL) and imidazole (200 mmol) was added. The reaction mixture washeated to reflux for five hours, cooled and the precipitated solids were collected by filtration to giveketones 3a-d which were pure enough to be used in the next step.
  • 3
  • [ 288-88-0 ]
  • [ 1798-83-0 ]
  • [ 81234-31-3 ]
YieldReaction ConditionsOperation in experiment
11 g With sodium acetate; In ethanol; for 12h;Reflux; 15 g of N, N-dimethyl-3-oxo-3,4-chlorophenyl-propyl-1-ammonium chloride are addedInto 270 ml of ethanol,Then add 40g of anhydrous sodium acetate and 19g1,2,3-triazole,Heated to reflux for 12 hours,Concentrate, add water and ethyl acetate,Extract the liquid, collect the organic phase,Dry, concentrate,11 g of 1, 4-chlorophenyl-3- (1H-1,2,4-triazol-1-yl) propan-1-one was obtained.
  • 4
  • [ 142-08-5 ]
  • [ 1798-83-0 ]
  • [ 108664-77-3 ]
  • 5
  • [ 491-36-1 ]
  • [ 1798-83-0 ]
  • [ 108664-81-9 ]
  • 6
  • [ 55244-11-6 ]
  • [ 1798-83-0 ]
  • 2,7-Bis-(4-chlorphenyl)-1,4,4a,5-tetrahydro<1,8>naphthyridin-4a-carbonitril [ No CAS ]
  • 7
  • [ 55244-11-6 ]
  • [ 1798-83-0 ]
  • 2-Amino-6-(4-chlorphenyl)-3,4-dihydro-3-<3-oxo-3-(4-chlorphenyl)propyl>nicotinonitril [ No CAS ]
  • 8
  • [ 81471-31-0 ]
  • [ 1798-83-0 ]
  • [ 81471-39-8 ]
  • 9
  • [ 50-00-0 ]
  • [ 506-59-2 ]
  • [ 99-91-2 ]
  • [ 1798-83-0 ]
YieldReaction ConditionsOperation in experiment
93.2% General procedure: A reaction mixture of the aralkyl-ketone (IV) (0.1 mol), the hydrochloride of the corresponding amine (VIII) (0.11 mol) and the polyformaldehyde (0.13 mol) dissolved in 95% ethanol (20 mL) is added with wt % concentrated HCl (0.2 mL) and refluxed for 5 h. TLC (dichloromethane: methanol=20:1) indicates a complete consumption of the starting material (IV). The solvent is concentrated down till dry. To the residue, dichloromethane (100 mL) and saturated NaHCO3 solution (40 mL) are added, followed by a 20-min stirring. The organic phase is separated and washed with 5 wt % dilute HCl solution (30 mL). After dried over anhydrous MgSO4, the organic phase is filtered and then concentrated to give the crude product which is then dissolved in ethyl acetate (30 mL) and formed a hydrochloride by adding hydrochloric acid alcohol to the mixture. The intermediate (III) is thus obtained with a yield of 70-90% based on the intermediate (IV).
62% With hydrogenchloride; In ethanol; water; at 80 - 90℃; for 30h; To a solution of 4’-chloroacetophenone (10 g, 65 mmol) in absolute EtOH (50 ml_) at room temperature were added paraformaldehyde (1.94 g, 64 mol), N,N- dimethylamine hydrochloride (5.27 g, 64.68 mmol) and cone. HCI (2 ml_). The resulting reaction mixture was stirred at between 80-90 C for 30 h. The reaction mixture was concentrated under reduced pressure and the resulting residue was purified by column chromatography with silica gel (60-120 mesh) eluting with 2% EtOAc/hexane) and trituration with Et20 (100 ml_) to afford the title compound (10 g, 40 mmol, 62 %).
59.2% With sulfuric acid; In acetonitrile; for 9h;Reflux; Inert atmosphere; General procedure: To a solution of acetophenone (1 eq.), paraformaldehyde (1.3 eq.) and N,N-dimethylamine hydrochloride (1.3 eq) in acetonitrile (35 mL) was added sulfuric acid (1 mL) dropwise. The reaction mixture was stirred at reflux temperature for 9 h. After the solution was cooled to room temperature, the reaction mixture was poured into acetone (50 mL). The formed precipitate was filtered, washed with acetone, and dried over by vacuum.
With hydrogenchloride; In ethanol; water; for 5h;Heating / reflux; 1 -(4-Chloro-phenyl)-3-dimethylamino-propan-1 -one hydrochlorideTo EtOH (80 mL), p-chloroacetophenone (77.3 g, 0.50 mol), dimethylamine hydrochloride (52.7 g, 0.65 mol), paraformaldehyde (19.8 g, 0.66 mol) and concentrated aqueous HCI (1 mL) were added and the mixture was refluxed for 5 h. The mixture was cooled to 400C, acetone (400 mL) was added, and under stirring the mixture was cooled further to 20C. The precipitate was filtered, washed with acetone and PA, and air dried to obtain 69.5 g of product which was used without further purification in the subsequent step.
With hydrogenchloride; In ethanol; for 2h;Reflux; General procedure: The appropriate acetophenone 1a-d (200 mmol), dimethylamine hydrochloride (270 mmol) andparaformaldehyde (90 mmol) were heated to reflux in absolute ethanol (35 mL) in the presence ofcatalytic amount of concentrated hydrochloric acid (0.5 mL). Reflux of the reaction mixture was continuedunder stirring for two hours, cooled and acetone (200 mL) was added. The formed Mannich basehydrochlorides 2a-d were precipitated, filtered off and dried. Subsequently, compounds 2a-d (100 mmol)were dissolved in water (100 mL) and imidazole (200 mmol) was added. The reaction mixture washeated to reflux for five hours, cooled and the precipitated solids were collected by filtration to giveketones 3a-d which were pure enough to be used in the next step.

  • 10
  • [ 1798-83-0 ]
  • [ 81471-33-2 ]
  • [ 81471-47-8 ]
  • 11
  • [ 1798-83-0 ]
  • [ 96335-37-4 ]
  • 2-(4-Chlorphenyl)-7,7-dimethyl-7,8-dihydro-1,6-naphthyridin-5(6H)-on [ No CAS ]
  • 12
  • [ 1798-83-0 ]
  • [ 96335-43-2 ]
  • 2-Methyl-6-(4-chlorphenyl)-pyrazolo<1,5-a>pyrido<2,3-d>pyrimidin-9(4H)-on [ No CAS ]
  • 13
  • [ 1798-83-0 ]
  • [ 266338-29-8 ]
  • 2-amino-6-(4-chlorophenyl)-3-cyanopyridine [ No CAS ]
  • 14
  • [ 1798-83-0 ]
  • [ 16254-21-0 ]
  • 15
  • [ 1798-83-0 ]
  • [ 2813-22-1 ]
  • [ 100749-28-8 ]
  • 16
  • [ 30354-18-8 ]
  • [ 99-91-2 ]
  • [ 1798-83-0 ]
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Technical Information

? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Mannich Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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