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[ CAS No. 139-85-5 ] {[proInfo.proName]}

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Chemical Structure| 139-85-5
Chemical Structure| 139-85-5
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Product Citations

Product Citations

Pawlak, Mateusz ; Pierzcha?a, Adam ; Benchimol, Elie , et al. DOI:

Abstract: Circularly polarized luminescence (CPL) in purely organic materials is limited by the almost exclusively electric nature of electronic transitions. Resolving this problem is possible through structuring organic materials at dimensions comparable to the wavelength of visible light. Here, the study explores the use of thin films made of chiral organic nanotubes for the enhanced induction of CPL. The study first performs multi-scale modeling of the chiroptical properties of organic nanotubes using the T-matrix method. Combined with chiroptical measurements, including Mueller matrix polarimetry, the study discusses the chiroptical properties of organic materials within the frames of their multi-scale structuring. When embedding aggregation-induced fluorogens (AIEgens) into the structured films, composites featured with gigantic glum factors reaching ≈10?1 are obtained. Importantly, a series of control experiments is performed to exclude common parasitic effects that can lead to the apparent CPL signals. The enhanced chiroptical properties of the composite films of organic nanotubes and AIEgens enable visual discrimination of their handedness both in the absorption and emission realms. The uncovered multi-mode enhancement of CPL directs future endeavors for anticounterfeiting or holography applications.

Keywords: aggregation-induced emission ; circular differential scattering ; organic luminophores ; supramolecular nanotubes ; thin films

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Product Details of [ 139-85-5 ]

CAS No. :139-85-5 MDL No. :MFCD00003370
Formula : C7H6O3 Boiling Point : -
Linear Structure Formula :C6H3(CHO)(OH)2 InChI Key :IBGBGRVKPALMCQ-UHFFFAOYSA-N
M.W : 138.12 Pubchem ID :8768
Synonyms :
Catechaldehyde;Protocatechuic aldehyde;NSC 22961;3,4-Dihydroxybenzaldehyde;Rancinamycin IV
Chemical Name :3,4-Dihydroxybenzaldehyde

Calculated chemistry of [ 139-85-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.88
TPSA : 57.53 ?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 : Yes
Log Kp (skin permeation) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.79
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : 0.91
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : 1.02
Consensus Log Po/w : 0.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.76
Solubility : 2.39 mg/ml ; 0.0173 mol/l
Class : Very soluble
Log S (Ali) : -1.89
Solubility : 1.78 mg/ml ; 0.0129 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.17
Solubility : 9.4 mg/ml ; 0.0681 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 139-85-5 ]

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 [ 139-85-5 ]

* 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 [ 139-85-5 ]

[ 139-85-5 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 109-77-3 ]
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  • [ 118409-57-7 ]
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  • [ 1202-41-1 ]
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  • [ 118591-58-5 ]
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  • [ 312610-28-9 ]
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  • [ 139-85-5 ]
  • [ 127842-54-0 ]
YieldReaction ConditionsOperation in experiment
39.5% With potassium carbonate; In hexane; ethyl acetate; N,N-dimethyl-formamide; Step 1 3,4-Bis(difluoromethoxy)benzaldehyde A suspension of 3,4-dihydroxybenzaldehyde (6.9 g, 50 mmol) and powdered potassium carbonate (13.8 g, 100 mmol) in N,N-dimethylformamide (400 mL) was cooled to -45~C. Chlorodifluoromethane was bubbled into the mixture until 19 g had been dissolved (219 mmol). A dry ice condenser was installed and the temperature was raised gradually to 85? C., and kept at that temperature for 16 hours. After cooling to room temperature, the mixture was carefully diluted with water (600 mL) and extracted 4 times with ether, the extracts were washed 3 times with brine, dried and evaporated. The residue was chromatographed on silica gel, eluding with a 1:3 mixture of ethyl acetate and hexane, to afford the desired product as a colorless liquid (4.7 g, 39.5%). 1 H NMR (400 MHz, acetone-d6) d 7.13 (t, large J, 1H); 7.20 (t, large J, 1H); 7.58 (d, 1H); 7.87 (s, 1H); 7.93 (d, 1H); 10.04 (s, 1H).
38% With potassium carbonate; In N-methyl-acetamide; 2a. 3,4-Bisdifluoromethoxybenzaldehyde A vigorously stirred mixture of 3,4-dihydroxybenzaldehyde (40 g, 290 mmol) and powdered potassium carbonate (120 g, 870 mol) in dimethylformamide (500 mL) was heated under an atmosphere of chlorodifluoromethane at 80 C. for 7 h and then was stirred at room temperature overnight. The mixture was diluted with ether and was filtered. The filtrate was concentrated under reduced pressure, the residue was partitioned between ether and aqueous potassium carbonate and was extracted five times with ether. The organic extract was washed with aqueous potassium carbonate and dried (potassium carbonate). The solvent was removed in vacuo and the residue was purified by flash chromatography, eluding with 4;1 hexanes/ether, to provide an oil (26.2 g, 38%).
38% With potassium carbonate; In N-methyl-acetamide; 2a. 3,4-Bisdifluoromethoxybenzaldehyde A vigorously stirred mixture of 3,4-dihydroxybenzaldehyde (40 g, 290 mmol) and potassium carbonate (120 g, 870 mol) in dimethylformamide (500 mL) was heated under an atmosphere of chlorodifluoromethane at 80 C. for 7 h and then was stirred at room temperature overnight. The mixture was diluted with ether and was filtered. The filtrate was concentrated under reduced pressure, the residue was partitioned between ether and aqueous potassium carbonate and was extracted five times with ether. The organic extract was washed with aqueous potassium carbonate and dried (potassium carbonate). The solvent was removed in vacuo and the residue was purified by flash chromatography, eluding with 4:1 hexanes/ether to provide an oil (26.2 g, 38%).
3,4-Dihydroxybenzaldehyde (20 g, 0.144 mol) and potassium carbonate (40 g, 0.2898 mol) were taken up in dry DMF (1 L) and cooled to -78C. A Dewar condenser was fitted and freon gas (CHCIF2) was passed through the reaction mixture for 1 h. The reaction mixture was stirred at 85C overnight. Solvent was evaporated under reduced pressure and the residue purified by column chromatography over silica gel (using petroleum ether in ethyl acetate as eluent) to yield the sub-title compound as a pale yellow liquid. Yield: 11 g.

  • 5
  • [ 75-45-6 ]
  • [ 139-85-5 ]
  • [ 127842-54-0 ]
  • [ 151103-08-1 ]
YieldReaction ConditionsOperation in experiment
To a solution of the compound 3, 4-DIHYDROXY BENZALDEHYDE (commercially available) (0.072 mole) in dimethylformamide (70 mL), BENZYLTRIETHYL ammonium chloride (0.036 mole) was added. To the resulting reaction mixture was added sodium hydroxide solution (0.0018 mole of 30% solution) dropwise for about 3 minutes with a continuous flow of chloro- difluoro methane. The reaction mixture was acidified with dilute hydrochloric acid and diluted with water. The reaction mixture was extracted with ethyl acetate, washed with saturated solution of sodium chloride and concentrated under reduced pressure. The residue thus obtained was purified by column chromatography to furnish the title compounds.
  • 6
  • [ 110-89-4 ]
  • [ 109-77-3 ]
  • [ 139-85-5 ]
  • [ 118409-57-7 ]
YieldReaction ConditionsOperation in experiment
86% In ethanol; EXAMPLE 1 3,4-Dihydroxybenzylidene malononitrile To 11 g (80 mmol) of 3,4-dihydroxybenzaldehyde and 5.5 g (83 mmol) of malononitrile in 40 ml of ethanol, 7 drops of piperidine were added and the mixture was heated at 70° C. for 0.5-1 hour and then poured into water. The resulting solid precipitate was separated by filtration to give 12.7 g (86percent yield) of a yellow solid, m.p. 225° C.
  • 7
  • [ 5341-58-2 ]
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  • [ 304448-55-3 ]
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  • [ 139-85-5 ]
  • [ 1570-05-4 ]
  • 9
  • salvianolic acid B [ No CAS ]
  • salvianolic acid D [ No CAS ]
  • lithospermic acid A [ No CAS ]
  • C26H22O10 [ No CAS ]
  • [ 1190422-00-4 ]
  • 4-(2-carboxyethenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylic acid 3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester [ No CAS ]
  • C26H24O11 [ No CAS ]
  • 5,6-dihydroxy-3-(3,4-dihydroxyphenyl)-1-methyl-2-benzopyran-4-carboxylic acid 4-[1-carboxy-2-(3,4-dihydroxyphenyl)]ethyl ester [ No CAS ]
  • [ 23028-17-3 ]
  • [ 139-85-5 ]
  • (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid [ No CAS ]
  • salvianolic acid A [ No CAS ]
  • (E)-3-(2-((E)-3,4-dihydroxystyryl)-3,4-dihydroxyphenyl)acrylic acid [ No CAS ]
  • 7,8-dihydroxy-2-(3,4-dihydroxyphenyl)-1,2-dihydronaphthalene-1,3-dicarboxylic acid 3-(1-carboxy-2-(3,4-dihydroxyphenyl))ethyl ester [ No CAS ]
  • 10
  • [ 78364-55-3 ]
  • [ 139-85-5 ]
  • 6-fluoro-2-(2-(3,4-dihydroxybenzylidene)hydrazino)benzothiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% With acetic acid; In ethanol; at 80℃; for 0.166667h;Microwave irradiation; General procedure: 2-(2-Arylidenehydrazino)-6-fluorobenzothiazoles 6a-r. General Procedure D. A mixture of compound 2 (0.0549 g, 0.0003 mol), the appropriate aromatic aldehyde (0.00033 mol) and glacial acetic acid (0.1 mL) in ethanol (5 mL) was heated under microwave (20 W) at 80 °C for 10 min. On cooling, the precipitated solid was collected by filtration, washed with water, dried and crystallized from the appropriate solvent to give the desired compounds 6a-r.
  • 11
  • [ 55757-13-6 ]
  • salvianolic acid D [ No CAS ]
  • [ 23028-17-3 ]
  • [ 139-85-5 ]
  • salvianolic acid A [ No CAS ]
YieldReaction ConditionsOperation in experiment
9.5 mg; 38.9 mg; 32.08 mg; 227.3 mg With sodium hydrogencarbonate; In water; at 180℃; for 1.0h;pH 4.0; The salvianolic acid B (Fig. 3) was formulated with NaHCO3 water at pH 4.0 to prepare 40 mg / mL of salvianolic acid B solution,The solution was placed in a 50 mL subcritical water stainless steel reactor. After the furnace reached 180 C and stabilized, the reaction vessel was placed in a heating furnace and started to stand. 60min after the rapid removal of the reactor and into the ice bath cooling, the liquid removed, freeze-dried, rich in salvianolic acid A crude (Figure 4). 2. High-speed countercurrent chromatography separation purification salvianolic acid A The solvent system is petroleum ether: ethyl acetate: n-butanol: water=2:3: 1:9, add on 10 mm trifluoroacetic acid as stationary phase, down to 10 mm ammonia-water as the mobile phase, the high speed countercurrent chromatograph column volume is 300 ml, type quantity on 1.2g, speed 800 rpm, relative to stationary phase, down as the mobile phase, flow rate 2.0 ml/min, stationary phase retention rate of 57%, detection wavelength 280 nm. Specific operation steps are: according to the above-mentioned solvent proportion solvent system, arranged in the separatory funnel, layered after shaking, to balance after a period of time on the two-phase separated under, on adds together 10 mm trifluoroacetic acid as stationary phase, down to 10 mm ammonia-water as the mobile phase, taking 1.2g salvianolic acid A crude product rich in, dissolved in 5 ml plus 10 mm relative to the trifluoroacetic acid and 5 ml of in not ammonia down for use. Shanghai tauto Company is researching the semi-preparative high-speed countercurrent chromatograph, it is composed of a plunger pump, a sample introduction valve, ultraviolet detector, recorder and the chromatographic separation column (by the polytetrafluoroethylene tube multi-layer which is formed by winding of the spiral pipe, capacity of 300 ml) and the like, first of all make the sampling valve is in a sampling state, the fixed phase is pumped to a certain velocity of fully a chromatographic separation column, stop the pump. The opening of the speed controller, the high-speed flow chromatograph chromatographic separation column is rotary, speed up to 800 rpm when, the dissolved sample injector for injection counter current chromatograph injection valve the liquid storage tube, rotating sampling valve is the post state, the sample enter the chromatographic separation column. A mobile phase flow rate is 2.0 ml/min, mobile phase starts the pump, then according to the detector ultraviolet light (Figure 2) the spectrogram of the target component, shall be Radix Salviae Miltiorrhizae element (38.9 mg, Figure 5), salvianolic acid D (9.5 mg, Figure 6), salvianolic acid A (227.3 mg, Figure 7) and protocatechualdehyde (32.8 mg, Figure 8), HPLC analysis for the purity of 98% or more. The use of high performance liquid chromatography analysis isolate, liquid chromatography conditions: Kromasil 100 - 5C18 Column (4.6 × 250 mm), ultraviolet detection wavelength 286 nm, column temperature: 25 C, flow rate: 1.0 ml/min, the sample: 10muL, mobile phase using acetonitrile (A) and 0.2% formic acid aqueous solution (B) gradient elution, gradient conditions are as follows: 0 - 9min, 10% -22% A; 9 - 19min, 22% -24% A; 19 - 35min, 24% A; 35 - 43min, 24% -36% A; 43 - 48min, 36% -100% A; 48 - 50min, 100% A.
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  • [ 7474-78-4 ]
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  • [ 1446711-39-2 ]
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