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[ CAS No. 2785-78-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2785-78-6
Chemical Structure| 2785-78-6
Structure of 2785-78-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2785-78-6 ]

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Product Details of [ 2785-78-6 ]

CAS No. :2785-78-6 MDL No. :MFCD24713417
Formula : C8H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RGUZWBOJHNWZOK-UHFFFAOYSA-N
M.W : 138.16 Pubchem ID :11469114
Synonyms :

Calculated chemistry of [ 2785-78-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.42
TPSA : 40.46 ?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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 1.71
Log Po/w (MLOGP) : 1.48
Log Po/w (SILICOS-IT) : 1.79
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 0.599 mg/ml ; 0.00434 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.533 mg/ml ; 0.00385 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.99
Solubility : 1.4 mg/ml ; 0.0102 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2785-78-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2785-78-6 ]

* 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 [ 2785-78-6 ]

[ 2785-78-6 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 2785-78-6 ]
  • 2,3-bis-benzoyloxy-1,4-dimethyl-benzene [ No CAS ]
  • 2
  • [ 1666-04-2 ]
  • [ 2785-78-6 ]
  • 3
  • [ 6053-03-8 ]
  • [ 2785-78-6 ]
  • 4
  • [ 854037-69-7 ]
  • [ 2785-78-6 ]
  • 5
  • [ 110-91-8 ]
  • [ 2785-78-6 ]
  • [ 72744-93-5 ]
  • 6
  • [ 25163-62-6 ]
  • [ 2785-78-6 ]
YieldReaction ConditionsOperation in experiment
With palladium 10% on activated carbon; hydrogen; In tetrahydrofuran; at 70℃; under 37494.2 Torr; for 48.0h; A mixture of 4 (12.3 g, 40 mmol) and 10% Pd/C (3.7 g) in dry THF (60 mL) was hydrogenated at 70 C under 725 psi of hydrogen gas for 48 h. The crude mixture was filtered through Celite, and the solvent was evaporated to afford dimethyl catechol 5, which was subjected to the next step without purification. Aluminum (III) chloride (21.3 g, 160 mmol) was slowly added to a solution of crude 5 and triethyl orthoformate (13.3 mL, 80 mmol) in dry toluene (150 mL), and the mixture was stirred at 60C for 2 h until TLC indicated complete conversion of the starting material. Hydrochloric acid (3 N, 17 mL) was added, and the reaction mixture was further stirred at rt for 1 h. Ethyl acetate (500 mL) was then added, the reaction mixture was filtered, and the filtrate was evaporated under reduced pressure. The resulting residue was dissolved in ethyl acetate (500 mL), washed with brine (500 mL), dried over sodium sulfate, filtered, and evaporated under reduced pressure. Since NMR and MS analyses of the residue showed the formation of 6, the crude material was subjected to the next reaction without purification. Benzyl bromide (23.2 mL, 196.1 mmol) was added dropwise to a solution of crude 6, potassium carbonate (37.8 g, 273.5 mmol) and potassium iodide (3.0 g, 18.1 mmol) in dry acetone (100 mL), and the mixture was refluxed for 13h. The solution was diluted with ethyl acetate (400 mL), washed with brine (3 x300 mL), and dried over sodium sulfate. After removal of the solvent under reduced pressure, the residue was purified by column chromatography on silica gel (3:1 n-hexane - ethyl acetate) to give 444 mg (total yield from 4: 3.2%) of compound 7.
  • 7
  • [ 109451-36-7 ]
  • [ 2785-78-6 ]
  • 9
  • [ 54489-06-4 ]
  • [ 2785-78-6 ]
YieldReaction ConditionsOperation in experiment
With hydrogen;palladium 10% on activated carbon; In ethanol; at 80℃; under 45004.5 Torr; Morpholine (86 g; 0.987M) and formaldehyde (35% strength solution in water, 86 g; IM) in 250 ml of isopropanol are boiled under reflux for 10 minutes and cooled to 0 C. and a solution of 3-methylpyrocatechol (124 g; IM) in 400 ml of isopropanol is added dropwise over the course of 15 minutes. The reaction mixture is boiled under reflux for 15 minutes, cooled and concentrated in vacuo and the residue is recrystallized from isopropanol. [0358] This gives 156.5 g of the compound B2 (purity 99% by LC/MS). [0359] The compound B2 (117.44 g; 0.526M) is dissolved in 2 1 of ethanol, 48 g of 10% palladium on charcoal are added and the mixture is hydrogenated at 80 C. overnight under 60 bar of hydrogen. The hydrogenation mixture is freed from the catalyst by filtration over Kieselguhr, the filtrate is concentrated in vacuo, the residue is dissolved in chloroform and the solution is washed in succession with dilute hydrochloric acid and saturated sodium chloride solution, dried and concentrated in vacuo. [0360] This gives 34.02 g of the compound C2 (purity 85% by LC/MS). [0361] A suspension of the compound C2 (36.061 g, 0.222M) and dried, powdered potassium carbonate (108.2 g; 0.783M) in 250 ml of abs. DMF is heated to 110 C. under argon and dibromoethane (147.1 g; 0.783M) is added dropwise over 2 h. After the end of the addition, heating is continued at 110 C. for 30 minutes, the mixture is cooled and filtered with suction, the filtrate is concentrated in vacuo and the residue is dissolved in chloroform and washed 2× with dilute sodium hydroxide solution and 1× with saturated sodium chloride solution. [0362] This gives 35.7 g of the compound D2 (purity 83% by LC/MS). [0363] N-Bromosuccinimide (22.521 g; 0.1265M) is added at -30 C. to the compound D2 (22.891 g; 0.116M) in solution in 450 ml of anhydrous acetonitrile, cooling is removed and the batch is stirred overnight, filtered and concentrated in vacuo. The crude product is purified twice by column chromatography (silica gel, cyclohexane). [0364] This gives 11.6 g of the compound E2 (purity 88% by GC/MS). [0365] n-Butyllithium (15% strength in hexane, 29.58 ml; 0.048M) is added dropwise at -70 C. to the compound E2 (11.6 g, 0.042M) in 100 ml of anhydrous THF and the mixture is stirred at -70 C. for 1 h, then poured onto dry ice and left to stand overnight. Dilute sodium hydroxide solution is added to the residue, the mixture is washed 2× with ether, and acidified with concentrated hydrochloric acid, and the solid is filtered off with suction and dried. [0366] This gives 6.56 g of the compound III-2 (purity 86% by BPLC, contaminated with 12% of 5,7,8-trimethyl-1,4-benzodioxane-6-carboxylic acid), m.p. 202-3 C.
  • 10
  • [ 88-88-0 ]
  • [ 2785-78-6 ]
  • [ 115185-89-2 ]
  • 11
  • [ 74-97-5 ]
  • [ 2785-78-6 ]
  • [ 74131-59-2 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In water; N,N-dimethyl-formamide; A. 4,7-Dimethyl-1,3-benzodioxole. To a stirred solution of 2.97 g of 3,6-dimethylcatechol and 3.86 g of potassium carbonate in 60 mL of N,N-dimethylformamide are added 1.69 mL of bromochloromethane. A reflux condenser is attached and the mixture heated in an oil bath to 100 C. for 24 hours. The mixture is allowed to cool to room temperature and then is distributed between 100 mL of water and 200 mL of ether. The aqueous layer is separated and extracted with ether. The combined ether layers are dried over magnesium sulfate and concentrated under reduced pressure to yield a red liquid, which is purified by chromatography on silica gel to afford 2.0 g of 4,7-dimethyl-1,3-benzodioxole as a light yellow liquid.
  • 12
  • [ 2785-78-6 ]
  • [ 41024-91-3 ]
  • [ 87681-99-0 ]
  • 13
  • [ 2785-78-6 ]
  • [ 75863-79-5 ]
  • [ 97431-90-8 ]
  • 14
  • [ 2785-78-6 ]
  • [ 88868-28-4 ]
  • [ 87199-26-6 ]
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