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[ CAS No. 56766-03-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 56766-03-1
Chemical Structure| 56766-03-1
Chemical Structure| 56766-03-1
Structure of 56766-03-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 56766-03-1 ]

CAS No. :56766-03-1 MDL No. :MFCD22374552
Formula : C12H14O4 Boiling Point : -
Linear Structure Formula :- InChI Key :DDCDZJHDWYGVRO-UHFFFAOYSA-N
M.W : 222.24 Pubchem ID :11241521
Synonyms :

Calculated chemistry of [ 56766-03-1 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.81
TPSA : 52.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 0.77
Log Po/w (SILICOS-IT) : 2.94
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.95 mg/ml ; 0.00877 mol/l
Class : Soluble
Log S (Ali) : -2.23
Solubility : 1.3 mg/ml ; 0.00585 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.37
Solubility : 0.0955 mg/ml ; 0.00043 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 56766-03-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 56766-03-1 ]

* 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 [ 56766-03-1 ]

[ 56766-03-1 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 56766-03-1 ]
  • [ 20439-47-8 ]
  • (2R,3R,12R,13R,22R,23R)-1,4,11,14,21,24-hexaaza-2,3:12,13:22,23-tributano-7,8',17,18',27,28'-hexaethoxy-6,9:16,19:26,29-trietheno-2H,3H,12H,13H,22H,23H-hexahydro[30]annulene [ No CAS ]
  • 2
  • [ 33513-42-7 ]
  • [ 101907-55-5 ]
  • [ 56766-03-1 ]
YieldReaction ConditionsOperation in experiment
78% Weigh 6.15g of raw materials (19mmol) and 0.068g, 0.38mmol of hexamethylphosphoric triamide (HMPA), put them in a 500mL three-necked flask, built-in thermometer, vacuum for 3 times, place in a dry ice ethanol bath, temperature control At -80C, 2.1 equiv tert-butyllithium (39.9mmol, 30.69mL, 1.3M/L) was added dropwise, and the addition was completed in 1 hour. Slowly rise to room temperature, and continue stirring at room temperature for 40 minutes. Then the reaction system was reset in a dry ice ethanol bath, kept at -80C, 16.64g DMF was slowly dripped into the system, after the dripping was completed, the dry ice ethanol bath was removed, and the mixture was stirred at room temperature for 70 min. Under ice bath, 60mL saturated aqueous ammonium chloride solution was added dropwise to the reaction system, quenched; ethyl acetate extraction 4 times, the organic phase was washed 4 times with saturated brine, the organic phase was dried, concentrated under reduced pressure, evaporated to dryness, the crude product was Purified by column chromatography, 3.29 g of white solid was obtained with a yield of 78%.
  • 3
  • [ 122-95-2 ]
  • [ 56766-03-1 ]
  • 4
  • [ 123-31-9 ]
  • [ 56766-03-1 ]
  • 5
  • [ 56766-03-1 ]
  • [ 1357150-20-9 ]
  • 6
  • [ 56766-03-1 ]
  • [ 1394287-10-5 ]
  • 7
  • [ 56766-03-1 ]
  • p-(N,N-diphenylamino)phenylmethyl triphenylphosphonium bromide [ No CAS ]
  • [ 1394287-09-2 ]
YieldReaction ConditionsOperation in experiment
With potassium tert-butylate; In tetrahydrofuran; at 20℃; for 3h; To a solution of 2,5-Diethoxyterephthalaldehyde (0.85 g, 3.85 mmol) and TPA-PPh3.Br (2.31 g, 3.85 mmol) in 35 mL THF, t-BuOK (0.65 g, 5.78 mmol) was added slowly with vigorously stirring at room temperature. The reaction was completed within 3 h. The reaction mixture was poured into water and filtered to collect the orange solid (a mixture of E- and Z- isomers), which was then dried in vacuo. Then the dry solid was dissolved in 35 mL THF to reflux in the presence of catalysis amount iodine for 8 h. The mixture was added sodium bisulfite aqueous solution to remove iodine, then extracted with dichloromethane. Organic layer was dried with anhydrous sodium sulfate and removed the solvent, and was purified by column chromatography on silica gel with dichloromethane-petroleum ether (1/1; v/v) as eluent to give TPA-P-CHO (E-, yellow solid, 0.78g, yield 44%).
  • 8
  • [ 56766-03-1 ]
  • Br(1-)*C45H47NO2P(1+) [ No CAS ]
  • C39H45NO5 [ No CAS ]
  • 9
  • [ 56766-03-1 ]
  • Br(1-)*C45H47NO2P(1+) [ No CAS ]
  • C42H46N2O6 [ No CAS ]
  • 10
  • [ 56766-03-1 ]
  • Br(1-)*C36H35NOP(1+) [ No CAS ]
  • C30H33NO4 [ No CAS ]
  • 11
  • [ 56766-03-1 ]
  • p-(N,N-diphenylamino)phenylmethyl triphenylphosphonium bromide [ No CAS ]
  • [ 1357150-20-9 ]
  • C31H29NO3 [ No CAS ]
  • 12
  • [ 56766-03-1 ]
  • p-(N,N-diphenylamino)phenylmethyl triphenylphosphonium bromide [ No CAS ]
  • C34H30N2O4 [ No CAS ]
  • 13
  • [ 56766-03-1 ]
  • 4-(3-(dimethylamino)propoxy)benzene-1,2-diamine [ No CAS ]
  • C34H44N6O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogensulfite; In methanol; at 80℃; for 12h;Inert atmosphere; Into a 50-mL round-bottom flask purged and maintained with an inert atmosphere of nitrogen, was placed a solution of 2,5-diethoxybenzene-1 ,4-dicarbaldehyde (85.00 mg, 0.382 mmol, 1 .00 equiv), 4-[3-(dimethylamino)propoxy]benzene-1 ,2-diamine (200.12 mg, 0.956 mmol, 2.5 equiv) and NaHS03 (1 19.39 mg, 1 .147 mmol, 3 equiv) in methanol (7.00 mL). The resulting solution was stirred for 12 hr at 80C. The crude product was purified by Prep-HPLC. This resulted in (3-[[2-(4-[5-[3-(dimethylamino)propoxy]-1 H-1 ,3- benzodiazol-2-yl]-2,5-diethoxyphenyl)-1 H-1 ,3-benzodiazol-5-yl]oxy]propyl)dimethylaminethe title compound. MS (ESI): m/z = 601 [M+H]+.
  • 14
  • [ 1951-36-6 ]
  • [ 75-03-6 ]
  • [ 56766-03-1 ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl-formamide; at 0 - 80℃; for 12h;Inert atmosphere; Into a 50-mL round-bottom flask purged and maintained with an inert atmosphere of nitrogen, was placed a solution of 2,5-dihydroxybenzene-1 ,4- dicarbaldehyde (100.00 mg, 0.602 mmol, 1 .00 equiv) and potassium methaneperoxoate potassium (251 .39 mg, 1 .806 mmol, 3 equiv) in DMF (10 ml_). Then iodoethane (234.70 mg,1 .505 mmol, 2.50 equiv) was added dropwise at 0C. The resulting solution was stirred for 12 hr at 80C. The reaction was then cooled to room temperature, quenched by the addition of water/ice and extracted with EA(3x 10 ml). The organic layer combined was washed with brine, dried over with Na2S04 and concentrated under reduced pressure. The residue was purified by prep-HPLC. This resulted in 2,5-diethoxybenzene-1 ,4-dicarbaldehyde
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