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[ CAS No. 2420-16-8 ] {[proInfo.proName]}

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Chemical Structure| 2420-16-8
Chemical Structure| 2420-16-8
Structure of 2420-16-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2420-16-8 ]

CAS No. :2420-16-8 MDL No. :MFCD00016981
Formula : C7H5ClO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VGSOCYWCRMXQAB-UHFFFAOYSA-N
M.W : 156.57 Pubchem ID :17022
Synonyms :

Calculated chemistry of [ 2420-16-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.86
TPSA : 37.3 ?2

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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 1.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.654 mg/ml ; 0.00417 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.792 mg/ml ; 0.00506 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.37
Solubility : 0.663 mg/ml ; 0.00424 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.02

Safety of [ 2420-16-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2420-16-8 ]

* 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 [ 2420-16-8 ]

[ 2420-16-8 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 2420-16-8 ]
  • [ 1849-76-9 ]
  • 2
  • [ 2420-16-8 ]
  • [ 74-88-4 ]
  • [ 4903-09-7 ]
YieldReaction ConditionsOperation in experiment
97% REFERENCE EXAMPLE 4 3-Chloro-4-methoxybenzaldehyde Following a similar procedure to that described in reference example 3, but starting from 3-chloro-4-hydroxybenzaldehyde instead of 4-hydroxybenzaldehyde and using methyl iodide instead of 2-iodopropane, the title compound of the example was obtained as an oil (97% yield). 1H-NMR (300 MHz, CD3OD delta TMS): 3.98 (s, 3H), 7.04 (d, J=8.4 Hz, 1H), 7.77 (d, J=8.4 Hz, 1H), 7.89 (s, 1H), 9.84 (s, 1H).
96% With potassium carbonate; In N,N-dimethyl-formamide; at 25 - 80℃; for 1.5h; Toa mixture of 3-chloro-4-hydroxybenzaldehyde(10.00 g, 63.87 mmol, 1.0 eq) and potassium carbonate (26.48g, 191.61 mmol, 3.0 eq) in DMF (150 mL) was added dropwiseiodomethane (43.23 g, 304.57 mmol,18.96 mL, 4.8 eq) over 30 min at 25 C. The mixture was heated at80 Cfor 1 h. It was cooled to rt, diluted with water (500 mL) and extracted with ethyl acetate (3x500 mL). The combined organic layerswere washedwith saturated brine (3x200 mL), driedover anhydrous sodium sulfate,filtered and concentrated under reduced pressure. The crude product waspurified by flash column chromatography (silica gel, petroleum ether/ethylacetate = 20: 1 to 5: 1) to give the title compound (10.50 g, 61.55 mmol, 96%yield) as a yellow solid.1H NMR: (CDCl3,400 MHz) delta 9.87 (s, 1H), 7.92 (d, J =2.0 Hz, 1H), 7.79 (dd, J =2.0,8.4 Hz, 1H), 7.06 (d, J =8.4 Hz, 1H), 4.00 (s, 3 H).
93% With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 1h;Inert atmosphere; To a stirred solution of 3-chloro-4-hydroxybenzaldehyde (2.9 g, 18.412 mmol) in DMF (30 mL) was added K2CO3 (7.6 g, 55.238 mmol). CH3I (7.80 g, 55.238 mmol) was then added slowly at RT under an inert atmosphere. After addition was completed, the reaction mixture was brought to 80 0C and stirred for 1 h. The reaction mixture was quenched with water (20 mL) and extracted with EtOAc (2 x 50 mL). The combined organic layers were washed with water and brine, dried over anhydrous Na2SO4, filtered and concentrated in vacuo to obtain crude product. The crude material was purified via silica gel column chromatography to afford 3-chloro-4-methoxybenzaldehyde (2.78 g, 93%) as a yellow solid.
56% In diethyl ether; acetone; 3-Chloro-4-methoxybenzaldehyde A mixture of 3-chloro-4-hydroxybenzaldehyde (25 g, 160 mmol), iodomethane (27.25 g, 192 mmol), KCO3 (granular, anhydrous) (110.6 g, 800 mmol), and acetone (300 mL) was refluxed for 3 hours. The reaction mixture was then cooled to room temperature. Diethyl ether (500 mL) was added and the mixture was filtered through paper to remove the inorganic solids. The filtrate was evaporated under reduced pressure, dissolved in diethyl ether (800 mL), and washed with 0.1 N NaOH (3*100 mL). The organic layer was dried (Na2SO4) and evaporated under vacuum to yield 24 g, 92% yield of crude product. This material was further purified by chromatography on silica gel (50 mm*30 cm) (elution with hexane-EtOAc, 5:1) to give 15.02 g, 56% yield of a white solid: TLC (hexane-EtOAc, 5:1) Rf=0.24; GC Rt=4.75 min; MS (EI) m/z 170(M+), 172(M+2).
With potassium carbonate; In N-methyl-acetamide; PREPARATION 43 To a solution of 3-chloro-4-hydroxybenzaldehyde (153 g) in dimethylformamide (500 ml) was added potassium carbonate (203 g) under ice-cooling, followed by iodomethane (91.3 ml). After stirring at ambient temperature for 2 hours, the mixture was partitioned between ethyl acetate and water. The aqueous layer was extracted with ethyl acetate. The combined organic layer were washed with water and brine, dried over magnesium sulfate and evaporated in vacuo. The oily residue was triturated with n-hexane to obtain 3-chloro-4-methoxybenzaldehyde (156 g) as a white powder. NMR(CDCl3, delta): 4.00 (3H, s), 7.05 (1H, d, J=8 Hz), 7.78 (1H, dd, J=2 Hz, 8 Hz), 7.92 (1H, d, J=2 Hz), 9.86 (s, 1H).

  • 3
  • [ 2420-16-8 ]
  • [ 584-08-7 ]
  • [ 74-88-4 ]
  • [ 4903-09-7 ]
YieldReaction ConditionsOperation in experiment
56% In diethyl ether; acetone; 3-Chloro-4-methoxybenzaldehyde A mixture of 3-chloro-4-hydroxybenzaldehyde (25 g, 160 mmol), iodomethane (27.25 g, 192 mmol), K2 CO3 (granular, anhydrous) (110.6 g, 800 mmol), and acetone (300 mL) was refluxed for 3 hours. The reaction mixture was then cooled to room temperature. Diethyl ether (500 mL) was added and the mixture was filtered through paper to remove the inorganic solids. the filtrate was evaporated under reduced pressure, dissolved in diethyl ether (800 mL), and washed with 0.1 N NaOH (3*100 mL). The organic layer was dried (Na2 SO4) and evaporated under vacuum to yield 24 g, 92percent yield of crude product. This material was further purified by chromatography on silica gel (50 mm*30 cm) (elution with hexane-EtOAc, 5:1) to give 15.02 g, 56percent yield of a white solid: TLC (hexane-EtOAc, 5:1) Rf =0.24; GC Rt =4.75 min; MS (EI) m/z 170(M+), 172(M+2).
56% In diethyl ether; acetone; 3-Chloro-4-methoxybenzaldehyde A mixture of 3-chloro-4-hydroxybenzaldehyde (25 g, 160 mmol), iodomethane (27.25 g, 192 mmol), K2 CO3 (granular, anhydrous) (110.6 g, 800 mmol), and acetone (300 mL) was refluxed for 3 hours. The reaction mixture was then cooled to room temperature. Diethyl ether (500 mL) was added and the mixture was filtered through paper to remove the inorganic solids. the filtrate was evaporated under reduced pressure, dissolved in diethyl ether (800 mL), and washed with 0.1N NaOH (3*100 mL). The organic layer was dried (Na2 SO4) and evaporated under vacuum to yield 24 g, 92percent yield of crude product. This material was further purified by chromatography on silica gel (50 mm*30 cm) (elution with hexane-EtOAc, 5:1) to give 15.02 g, 56percent yield of a white solid: TLC (hexane-EtOAc, 5:1) Rf =0.24; GC Rt =4.75 min; MS (EI) m/z 170(M+), 172(M+2).
  • 4
  • [ 2420-16-8 ]
  • [ 77-78-1 ]
  • [ 4903-09-7 ]
YieldReaction ConditionsOperation in experiment
85% Finely powdered potassium carbonate (18.1 g, 0.131 mol, 2 eq) was added to a well stirred solution of 3-chloro-4-hydroxybenzaldehyde (10 g, 0.064 mol, 1 eq) in acetone (80 mL) under nitrogen. After 10 min., dimethylsulphate (8 g, 0.064 mol, 1 eq) was added slowly at room temperature and stirred for 30 min. The reaction mixture was allowed to reflux for 2h. Reaction progress was monitored by TLC, Reaction mixture cooled to room temperature and K2CO3 was filtered, acetone was distilled out in vacuo to obtain residue and was triturated with hexane (20 mL) at O0C for 30 min. to result pale green colored solid. Yield 9.2 g (85percent).
  • 5
  • [ 2420-16-8 ]
  • [ 76350-90-8 ]
  • 3-chloro-4-((2-methyl-[1,1'-biphenyl]-3-yl)methoxyl)benzaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.97 g With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; Diisopropyl azodicarboxylate (1.01 g, 5 mmol) in THF (30 mL) was added dropwise to a cooled (0 C) solution of 4-hydroxy-3-chlorobenzaldehyde (0.782 g, 5 mmol), triphenylphosphine (1.3 g, 4.99 mmol) and intermediate 1A, 2 -methyl- [1,1 '- biphenyl]-3-yl)methanol (0.90 g, 4.54 mmol) in dry THF (30 mL). The resulting yello solution was allowed to slowly warm to room temperature with stirring overnight. Solvent was removed by rotary evaporator. The residue was purified on a 40 g silica gel column with 10: 1 Hexane:Ethyl acetate. Isolated 0.97 g of the desired product as white solid. 1H NMR (400MHz, CHLOROFORM-d) delta 9.90 (s, 1H), 7.98 (d, J=2.0 Hz, 1H), 7.81 (dd, J=8.6, 2.0 Hz, 1H), 7.53 - 7.49 (m, 1H), 7.49 - 7.43 (m, 2H), 7.39 (d, J=7.1 Hz, 1H), 7.36 - 7.29 (m, 4H), 7.20 (d, J=8.3 Hz, 1H), 5.30 (s, 2H), 2.30 (s, 3H).
  • 6
  • [ 7504-94-1 ]
  • [ 2420-16-8 ]
  • C11H9ClN4O [ No CAS ]
  • 7
  • [ 2420-16-8 ]
  • [ 15469-97-3 ]
  • 2-chloro-4-[(1-trityl-1H-imidazol-2-yl)hydroxymethyl]phenol [ No CAS ]
YieldReaction ConditionsOperation in experiment
93% General procedure: To a solution of 1-tritylimidazole (8.12 g, 26.160 mmol) in anhydrous THF (165 mL) was added n-BuLi (1.28 M in THF, 20.0 mL, 1.67 g, 13.08 mmol) at -20°C over a period of 20 min under nitrogen atmosphere. The red solution was allowed to attain room temperature and stirred for 1 h, then cooled to -78°C. In a separate flask the appropriate aldehyde 1a?c (10.47 mmol) was dissolved in anhydrous THF (4 mL) and added to the red solution dropwise at -78 °C. The reaction mixture was stirred at -78°C for 1 h and slowly brought to room temperature during which red color tuned to yellow and then to colorless. After complete reaction, saturated NH4Cl (250 mL) was added to the reaction mixture at -78°C. The resulting mixture was extracted with EtOAc (3 x 100 mL); the organic layer was separated, washed with water, saturated NaCl, and dried over anhydrous Na2SO4. The organic layer was evaporated in vacuo and the residue washed with cold CH2Cl2.
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Technical Information

? Acidity of Phenols ? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Halogenation of Phenols ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Kinetics of Alkyl Halides ? Knoevenagel Condensation ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Oxidation of Phenols ? Passerini Reaction ? Paternò-Büchi Reaction ? Pechmann Coumarin Synthesis ? Petasis Reaction ? 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 ? Reimer-Tiemann Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? 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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; ;