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[ CAS No. 1122-17-4 ] {[proInfo.proName]}

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Chemical Structure| 1122-17-4
Chemical Structure| 1122-17-4
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Product Details of [ 1122-17-4 ]

CAS No. :1122-17-4 MDL No. :MFCD00005520
Formula : C4Cl2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :AGULWIQIYWWFBJ-UHFFFAOYSA-N
M.W : 166.95 Pubchem ID :70728
Synonyms :

Calculated chemistry of [ 1122-17-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.83
TPSA : 43.37 ?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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.83
Log Po/w (XLOGP3) : 1.55
Log Po/w (WLOGP) : 0.76
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : 1.93
Consensus Log Po/w : 1.14

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.85
Solubility : 2.35 mg/ml ; 0.0141 mol/l
Class : Very soluble
Log S (Ali) : -2.07
Solubility : 1.42 mg/ml ; 0.0085 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.7
Solubility : 3.32 mg/ml ; 0.0199 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 1122-17-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1122-17-4 ]

* 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.

  • Downstream synthetic route of [ 1122-17-4 ]

[ 1122-17-4 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 1122-17-4 ]
  • [ 57-13-6 ]
  • [ 1193-54-0 ]
  • 2
  • [ 1122-17-4 ]
  • [ 1193-54-0 ]
YieldReaction ConditionsOperation in experiment
With ammonia; In acetic acid; at 108℃; for 1.5h; General procedure: To suspension of 16.7 g (0.1 mol) of dichloromaleic anhydride in 60 g of glacial acetic acid was added dropwise 0.1 mol of the corresponding amine. The mixture was stirred for 30 min at 85 and for 90 min at 108. Then the mixture was cooled while stirred to 10, the precipitate was filtered off, washed with water, and dried in a vacuum at 60.
  • 3
  • [ 1122-17-4 ]
  • [ 371-40-4 ]
  • [ 41205-21-4 ]
YieldReaction ConditionsOperation in experiment
99.2% In water; EXAMPLE 4 10g (0.06 mol) of 2,3-dichloromaleic anhydride was dissolved in 200 ml of water. Then to the resulting solution 5.55g (0.05 mol) of 4-fluoroaniline was added dropwise over a period of 5 min. at room temperature under agitation. The mixture was then allowed to react for 2 hours at reflux temperatures. Upon cooling the reaction mixture, precipitated crystal was separated by filtration to obtain 12.9g of N-(4-fluorophenyl)-2,3-dichloromaleimide melting at 240-243 C (not corrected) at a yield of 99.2%. An anaylsis by gas chromatography showed the product had a purity of 99.3%.
99.1% In water; EXAMPLE 5 5.55g (0.05 mol) of 4-fluoroaniline was emulsified in 150 ml of water. Then to the resulting emulsion 10g (0.06 mol) of 2,3-dichloromaleic anhydride in 50 ml of water was added dropwise over a period of 30 min. at room temperatures under agitation. The mixture was then allowed to react at reflux temperatures. Upon cooling the reaction mixture, a crystal was removed out, which was separated by filtration to obtain 12.9g of N-(4-fluorophenyl)-2,3-dichloromaleimide melting at 240-243 C (not corrected) at a yield of 99.1%. An analysis by gas chromatography showed the product had a purity of 98.6%.
98.4% In water; EXAMPLE 2 10g (0.06 mol) of 2,3-dichloromaleic anhydride was dissolved in 100 ml of water. Then, to the resulting solution 5.55g (0.05mol) of 4-fluoroaniline was added dropwise over a period of 5 min. at room temperatures under agitation. The mixture was allowed to react for 2 hours at 80 C. Upon cooling the reaction mixture, a crystal was separated out, which was then separated by filtration to obtain 12.8g of N-(4-fluorophenyl)-2,3-dichloromaleimide melting at 239-242 C (not corrected) at a yield of 98.4%. An analysis by gas chromatography showed the product had a purity of 98.7%.
91.5% In water; EXAMPLE 3 10g (0.06 mol) of 2,3-dichloromaleic anhydride was dissolved in 100 ml of water. Then to the resulting solution 5.55g (0.05 mol) of 4-fluoroaniline was added dropwise over a period of 5 min. at room temperatures under agitation. The mixture was then allowed to react for 15 hours at 60 C. Upon cooling the reaction mixture, precipitated crystal was separated by filtration to obtain 11.9g of N-(4-fluorophenyl)-2,3-dichloromaleimide melting at 239-242 C (not corrected) at a yield of 91.5%. An analysis by gas chromatography showed the product had a purity of 97.9%.

  • 4
  • [ 1122-17-4 ]
  • [ 2100-42-7 ]
  • [ 608-44-6 ]
  • [ 20103-10-0 ]
  • [ 32741-27-8 ]
  • [ 824-69-1 ]
  • [ 14918-69-5 ]
  • [ 15012-64-3 ]
  • [ 123-31-9 ]
  • [ 615-67-8 ]
YieldReaction ConditionsOperation in experiment
1%; 3%; 42%; 5%; 2%; 2.5%; 10%; 20% With aluminum (III) chloride; iron(III) chloride; sodium chloride; In melt; at 150 - 185℃; for 0.166667h; General procedure: A mixture of substrate 7 (1.38 g, 8.0 mmol) and anhydride 9 (2.67 g, 16.0 mmol) was added to the melt of anhydrous AlCl3 (8.54 g, 64.0 mmol), NaCl (1.87 g, 32.0 mmol) and anhydrous FeCl3 (1.30 g, 8.0 mmol) with vigorous stirring at 150 C, the temperature of the mixture was increased to 180-185 C and maintained for 10 min. Then, the reaction mixture was cooled to room temperature, treated with 10% aqueous HCl (60 mL), and allowed to stand for 12 h. The product formed was separated, washed with hot (55-60 C) water (10×40 mL), dried to the constant weight, and subjected to chromatography on a column with SiO2. The elution with the mixture of hexane-benzene (10 : 1) gave compound 2 (0.066 g, 2.5%), the elution with the mixture of hexane-benzene (4 : 1) gave compound 1 (0.99 g, 42%), the elution with benzene gave compound 10 (0.045 g, 2%) identical to the sample described above. The combined acidic mother liquor and washing water (460 mL) were extracted with AcOEt (6×50 mL), the combined extracts were washed with saturated aqueous NaCl (3×50 mL), and dried with Na2SO4. The solvent was evaporated at reduced pressure, the residue was subjected to chromatography on a column with SiO2. The elution with the mixture of hexane-acetone (9 : 1) gave compound 14 (0.057 g, 5%), the elution with the mixture of hexane-acetone (8 : 1) gave compound 15 (0.034 g, 3%), the elution with the mixture of hexane-acetone (7 : 1) gave compound 16 (0.011 g, 1%), the elution with the mixture of hexane-acetone (5 : 1) gave compound 12 (0.232 g, 20%), and the elution with the mixture of hexane-acetone (4 : 1) gave compound 13 (0.07 g, 10%) identical to the sample described above.
  • 5
  • [ 1122-17-4 ]
  • [ 39542-66-0 ]
  • [ 608-94-6 ]
  • [ 32741-27-8 ]
  • [ 15012-64-3 ]
  • [ 615-67-8 ]
YieldReaction ConditionsOperation in experiment
34%; 34%; 32%; 1% With aluminum (III) chloride; sodium chloride; In melt; at 150 - 180℃; for 0.025h; General procedure: A mixture of substrate 8 (2.07 g, 10.0 mmol) and anhydride 9 (3.34 g, 20.0 mmol) was added to the melt of anhydrous AlCl3 (8.54 g, 64.0 mmol) and NaCl (8.54 g, 64.0 mmol) with vigorous stirring at 150 C, the temperature of the mixture was increased to 175-180 C and maintained for 1.5 min. The workup similar to that described above for cycloacylation of substrate 7 gave a mixture of products, which was subjected to chromatography on a column with SiO2. The elution with the mixture of hexane-benzene (10 : 1) gave compound 2 (1.05 g, 32%), the elution with the mixture of hexane-benzene (4 : 1) gave compound 1 (0.34 g, 34%) identical to the sample described above. The combined acidic mother liquor and washing water (460 mL) were extracted according to procedure described above for cycloacylation of substrate 7 in the presence of FeCl3 to isolate a mixture of products, which was subjected to chromatography on a column with SiO2. The elution with the mixture of hexane-acetone (10 : 1) gave hydroquinone 17 (0.238 g, 34%), the elution with the mixture of hexane-acetone (5 : 1) gave hydroquinone 12 (0.01 g, 1%) identical to the sample described above. The same amount of the reagents heated at 175-180 C for the longer time of 3 min led to the formation of a mixture of products, which was subjected to chromatography on a column with SiO2. The elution with the mixture of hexane-benzene (10 : 1) gave compound 2 (0.033 g, 1%), the elution with the mixture of hexane-benzene (4 : 1) gave compound 1 (1.51 g, 52%), the elution with benzene gave compound 10 (0.152 g, 6%), and the elution with the mixture of benzene-acetone 1 : 1 gave compound 11 (0.014 g, 0.5%) identical to the sample described above.
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