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[ CAS No. 24171-03-7 ] {[proInfo.proName]}

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Chemical Structure| 24171-03-7
Chemical Structure| 24171-03-7
Structure of 24171-03-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 24171-03-7 ]

CAS No. :24171-03-7 MDL No. :MFCD00239416
Formula : C6H10Cl2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NILKAWPWTYPHAH-UHFFFAOYSA-N
M.W : 213.06 Pubchem ID :16212088
Synonyms :

Calculated chemistry of [ 24171-03-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 4.0
Molar Refractivity : 53.23
TPSA : 92.5 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 1.88
Log Po/w (MLOGP) : 0.28
Log Po/w (SILICOS-IT) : -0.54
Consensus Log Po/w : 0.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.766 mg/ml ; 0.00359 mol/l
Class : Soluble
Log S (Ali) : -3.0
Solubility : 0.214 mg/ml ; 0.001 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.5
Solubility : 67.1 mg/ml ; 0.315 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.14

Safety of [ 24171-03-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 24171-03-7 ]

* 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 [ 24171-03-7 ]

[ 24171-03-7 ] Synthesis Path-Downstream   1~76

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YieldReaction ConditionsOperation in experiment
Example 1 To a reaction vessel was added 24.6 g of 2,5-dtchloro-3,6-diamino-1,4-benzoquinone, 1.6 g of 10 weight percent palladium on carbon and 300 ml of water. The mixture was vigorously stirred and hydrogen gas simultaneously passed through the mixture for 48 hours at ambient temperature. The mixture was then filtered and washed with 50 ml of water. Then, 150 ml of concentrated hydrochloric acid was added, with cooling, to the filtrate. After 30 minutes, the white crystals here filtered, washed with small amounts of ethanol and ether, and suction dried. The yield of 2,5-diamino-1,4-benzenediol bishydrochloride was 87.3 mole percent (22.10 g) based on the benzoquinone starting material.
  • 47
  • [ 24171-03-7 ]
  • benzo[1,2-<i>d</i>;4,5-<i>d</i>']bisoxazole-2,6-dicarboxylic acid [ No CAS ]
  • 49
  • [ 3908-48-3 ]
  • [ 24171-03-7 ]
YieldReaction ConditionsOperation in experiment
95.32% In a 500 mL autoclave with a stirred and built-in condenser,Add 10g of 2,5-diamino-3,6-dichlorophenylhydrazine(DADCQ), 100mL distilled water, 5g Pd/C (5%) as catalyst,Replace the gas in the kettle three times with nitrogen and hydrogen, respectively.Each time the pressure is 0.4 MPa, then the hydrogen pressure in the kettle is adjusted to 0.4 MPa.The stirring was started, the temperature was raised by heating, and the reaction temperature was controlled at 50 C to carry out a hydrogenation reaction.After 6 h of reaction, the hydrogen was replenished several times, the reaction was completed, and the temperature was lowered to 25 C.After the pressure is released, the reaction liquid is poured into 50 mL of a hydrochloric acid solution containing 1.5 g of anhydrous stannous chloride, and the catalyst is filtered and recycled to obtain a 2,5-diaminohydroquinone solution.Add hydrochloric acid to adjust the pH to about 1 to 3, let stand overnight, and filter by suction.The filter cake is vacuum dried,Obtaining the white solid product 2,5-diaminohydroquinone hydrochloride,HPLC analysis quality score of 98.39%,The yield was 95.32% based on 2,5-diamino-3,6-dichlorophenylhydrazine.
With hydrogenchloride; In water; EXAMPLE 1 To a reaction vessel is added 24.6 g of 2,5-dichloro-3,6-diamino-1,4-benzoquinone, 1.6 g of 10 weight percent palladium on carbon and 300 ml of water. The mixture is vigorously stirred and hydrogen gas simultaneously is passed through the mixture for 48 hours at ambient temperature. The mixture is then filtered and washed with 50 ml of water. Then, 150 ml of concentrated hydrochloric acid is added, with cooling, to the filtrate. After 30 minutes, the white crystals are filtered, washed with small amounts of ethanol and ether, and suction dried. The yield of 2,5-diamino-1,4-benzenediol bishydrochloride is 87.3 mole percent (22.10 g) based on the benzoquinone starting material.
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  • C69H109ClN2O5 [ No CAS ]
  • [ 24171-03-7 ]
  • 2,6-bis(2,3-bis(3,4-bis(dodecyloxy)phenyl)quinoxaline-6-yl)benzo[1,2-d:4,5-d']bis(oxazole) [ No CAS ]
YieldReaction ConditionsOperation in experiment
33% In tetrahydrofuran; 1-methyl-pyrrolidin-2-one; for 48.0h;Reflux; The solution of 2,3-bis-(3,4-bis(dodecyloxy)phenyl)quinoxaline-6-carboxylic acid (1.0 g, 0.94 mmol) mixed with 0.3 mL of thionyl chloride (4.0 mmol) was gently refluxed for 2 h under nitrogen atmosphere. The excess of thionyl chloride was removed under reduced pressure and the residue was dissolved in 30 mL dry THF. The solution of <strong>[24171-03-7]2,5-diaminobenzene-1,4-diol dihydrochloride</strong> (0.1 g, 0.47 mmol) dissolved in NMP (50 mL) was slowly added. The resulting mixture was refluxed for 48 h. The mixture was then cooled to room temperature, poured into ice-water. The black-brown solids were collected. The products, isolated as bright yellow solids, were obtained by silica gel chromatography eluting with hexane/ethyl acetate. Yield: 33%, 1H NMR (300MHz, CDCl3): delta 0.84-0.86 (m, 24H, -CH3), 1.25-1.41 (m, 144H, -CH2), 1.63-1.82 (m, 16H, -CH2), 3.82-4.00 (m, 16H, -OCH2), 6.83 (d, 4H, Ar-H, J=8.7Hz), 7.09-7.14 (m, 8H, Ar-H), 8.01 (s, 2H, Ar-H), 8.24 (d, 2H, Ar-H, J=8.7Hz), 8.59 (d, 2H, Ar-H, J=8.4Hz), 9.02 (s, 2H, Ar-H). 13C NMR (75MHz, CDCl3): delta 14.10, 22.68, 26.03, 29.14, 29.20, 29.38, 29.45, 29.69, 31.92, 69.16, 101.36, 112.99, 115.20, 122.97, 127.52, 127.76, 128.74, 129.88, 131.25, 140.71, 140.96, 142.04, 142.44, 148.70, 148.94, 150.16, 150.23, 154.26, 154.38, 163.61. Anal. Calcd for C144H220N6O10: C, 78.78; H, 10.10. Found C, 78.29; H, 10.11.
  • 69
  • C77H125ClN2O5 [ No CAS ]
  • [ 24171-03-7 ]
  • 2,6-bis(2,3-bis(3,4-bis(tetradecyloxy)phenyl)quinoxaline-6-yl)benzo[1,2-d:4,5-d'] bis(oxazole) [ No CAS ]
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  • C85H141ClN2O5 [ No CAS ]
  • [ 24171-03-7 ]
  • 2,6-Bis(2,3-bis(3,4-bis(hexadecyloxy)phenyl)quinoxaline-6-yl)benzo[1,2-d:4,5-d'] bis(oxazole) [ No CAS ]
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  • C53H77ClN2O5 [ No CAS ]
  • [ 24171-03-7 ]
  • 2,6-bis(2,3-bis(3,4-bis(octyloxy)phenyl)quinoxaline-6-yl)benzo[1,2-d:4,5-d'] bis(oxazole) [ No CAS ]
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  • C61H93ClN2O5 [ No CAS ]
  • [ 24171-03-7 ]
  • 2,6-bis(2,3-bis(3,4-bis(decyloxy)phenyl)quinoxaline-6-yl)benzo[1,2-d:4,5-d'] bis(oxazole) [ No CAS ]
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  • [ 24171-03-7 ]
  • 2,6-bis(4-bromophenyl)benzo[1,2-d:4,5-d′]bis(oxazole) [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% With polyphosphoric acid; at 100℃; for 72.0h; 1.5 g (7.0 mmol) of <strong>[24171-03-7]2,5-diaminohydroquinone dihydrochloride</strong>, 3.3 g (16.4 mmol) of 4-bromobenzoic acid and 30 mL of polyphosphoric acid were placed in a 100 mL two-necked flask, and the mixture was heated and stirred at 100 C. for 72 hours. After terminating the heating operation and cooling to room temperature, the reaction product was placed in a mixed solution of 300 mL of water and 300 mL of chloroform, and then the organic layer and the aqueous layer were separated with a separating funnel. The organic layer was dried and concentrated, to which 100 mL of methanol was then added to deposit a solid matter. The solid matter was filtered and dried to provide 2.7 g of a dibrominated compound as a reaction intermediate in the form of purple powder (yield: 79%).
  • 74
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  • [ 24171-03-7 ]
  • 2,6-bis(4-(10H-phenoxazin-10-yl)phenyl)benzo[1,2-d:4,5-d′]bis(oxazole) [ No CAS ]
  • 75
  • [ 24171-03-7 ]
  • [ 144462-25-9 ]
  • N,N'-(2,5-dihydroxy-1,4-phenylene)bis(2-methyl-3-oxohexanamide) [ No CAS ]
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  • [ 24171-03-7 ]
  • [ 2892275-25-9 ]
YieldReaction ConditionsOperation in experiment
86.02% Stage #1: 2-hydroxybenzene-1,4-dicarboxylic acid With sodium hydroxide In lithium hydroxide monohydrate at 50℃; Stage #2: 2,5-diaminobenzene-1,4-diol dihydrochloride With stannous chloride In lithium hydroxide monohydrate at 70℃; for 0.25h; 1-17 Example 1 In a 250mL four-necked flask equipped with a thermometer and a constant pressure funnel, 2.73g (0.015mol) of 2-hydroxyterephthalic acid and 30mL of deoxygenated water were added in turn, nitrogen was continuously introduced and heated and stirred to about 50°C, and 1.2g was taken. Sodium hydroxide was dissolved in 15 mL of deoxygenated water, the solution was moved to a 50 mL dropping funnel, and slowly added dropwise. After the dropwise addition, the solution changed from turbidity to clarity within 10 minutes to stop the reaction, and the reaction was stopped.Reaction solution A of sodium 2-hydroxyterephthalate; take 3.19g (0.015mol) of 2,5-diaminohydroquinone hydrochloride and 1g of stannous chloride and dissolve it in 30mL of deoxygenated water until the substrate is completely dissolved and then move Put it into a 50 mL dropping funnel, slowly drop it into the reaction solution A, and heat and stir to 70° C. to react for 15 minutes. The solution B containing the monohydroxy-modified trans-PBO composite monomer can be obtained. After cooling the solution B with ice water, suction filtration, washing the filter cake with a small amount of deoxygenated water, and drying in vacuo to obtain 4.23 g of light yellow monohydroxy-modified trans-PBO composite monomer, HPLC purity 98.23%, yield 86.02 %.
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