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[ CAS No. 1131-52-8 ] {[proInfo.proName]}

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Chemical Structure| 1131-52-8
Chemical Structure| 1131-52-8
Structure of 1131-52-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1131-52-8 ]

CAS No. :1131-52-8 MDL No. :MFCD00010128
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :VAMZHXWLGRQSJS-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :244728
Synonyms :
Chemical Name :3-Ethoxy-4-methoxybenzaldehyde

Calculated chemistry of [ 1131-52-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.62
TPSA : 35.53 ?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) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 1.91
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.56 mg/ml ; 0.00868 mol/l
Class : Soluble
Log S (Ali) : -1.99
Solubility : 1.85 mg/ml ; 0.0103 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.178 mg/ml ; 0.000989 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 1131-52-8 ]

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 [ 1131-52-8 ]

* 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 [ 1131-52-8 ]

[ 1131-52-8 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 67-71-0 ]
  • [ 1131-52-8 ]
  • 1-(3-Ethoxy-4-methoxyphenyl)-2-methylsutfonylethylamine [ No CAS ]
  • [ 253168-94-4 ]
YieldReaction ConditionsOperation in experiment
39% With hydrogenchloride; n-butyllithium; trifluoroborane diethyl ether; In tetrahydrofuran; hexane; lithium hexamethyldisilazane; EXAMPLE 1 1-(3-Ethoxy-4-methoxyphenyl)-2-methylsutfonylethylamine To a stirred solution of dimethyl sulfone (3.70 g, 39.4 mmol) in tetrahydrofuran (350 mL), was added n-butyllithium (17.5 mL, 2.5 M, 43.8 mmol) under nitrogen at -78 C. and the mixture was stirred at 78 C. for 25 min. To a stirred solution of 3-ethoxy-4-methoxybenzaldehyde (7.10 g, 39.4 mmol) in tetrahydrofuran (40 mL) under nitrogen in a separate flask at 0 C. was added lithium hexamethyldisilazide (43.0 mL, 1.0 M, 43.0 mmol) in hexane. After 15 min, boron trifluoride etherate (10.0 mL, 78.9 mmol) was added to the resulting mixture at 0 C. After 5 min, this solution was added to the -78 C. sulfone solution via syringe. The solution was allowed to warm to room temperature over one hour. The resulting mixture was then quenched with potassium carbonate (32 g) and water (200 mL). The mixture was stirred for 30 min and the organic layer was separated. The aqueous layer was extracted with ethyl acetate (3*200 mL). The combined organic layers were washed with water (50 mL), brine (50 mL), and then dried over magnesium sulfate. The solvent was removed in vacuo and the resulting solid stirred with ether (100 mL) and 4 N hydrochloric acid (100 mL) for 15 min. The aqueous layer was separated and the organic layer extracted with 4 N hydrochloric acid (30 mL). The combined aqueous layers were washed with ether (50 mL), stirred, and cooled in an ice bath and the pH adjusted to 14 with sodium hydroxide (5 N). This solution was extracted with ethyl acetate (3*100 mL) and the combined organic layers were washed with brine (50 mL) and dried over sodium carbonate and sodium sulfate. Removal of solvent in vacuo gave an oil which was stirred with ether (20 mL) for 20 min to give a suspension. The suspension was filtered and the solid was washed with ether (20 mL) and then dried in a vacuum oven to yield 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethylamine as an off-white solid (4.17 g, 39%): mp, 116.5-117.0 C.; 1 H NMR (CDCl3) delta 1.47 (t, J=7 Hz, 3H, CH3), 1.92 (br s 2H, NH2), 2.91 (s, 3H, SO2 CH3), 3.19 (dd, J=3.5, 14 Hz, 1H, CHH), 3.36 (dd, J=9.3, 14 Hz 1H, CHH), 3.87 (s, 3H, CH3), 4.10 (q, J=7 Hz, 2H, CH2), 4.60 (dd, J=3.5, 9 Hz, 1H, CH), 6.83-6.93 (m, 3H, Ar); 13 C NMR (CDCl3) delta 14.75, 42.42, 50.94, 55.99, 63.18, 64.44, 110.71, 111.67, 118.21, 135.55, 148.72, 149.09; Anal Calcd for C12 H19 NO4 S: C, 52.73; H, 7.01; N, 5.12. Found: C, 52.82; H, 6.69; N, 4.99.
  • 2
  • [ 67-71-0 ]
  • [ 1131-52-8 ]
  • [ 253168-94-4 ]
YieldReaction ConditionsOperation in experiment
91.5% 1) Add Me2SO2 352 g (3.74 mol) to a 5 L dry three-necked bottle. THF (1665 mL), stirring, Replace with nitrogen three times and protect; cool down to - 20 C, Add 1 L (2.5 mol) of n-hexane solution of n-butyllithium, Control within -20 ~ 0 C. After the addition is completed, Continue to control the temperature -20 ~ 0 C reaction for 1 h, prepare the lithium salt R1 of dimethyl sulfone; 2) At the same time as the above operation, Add another 3-ethoxy-4-methoxybenzaldehyde 150 g (0.83 mol) to another 2 L dry three-necked flask. THF (666 mL), Start stirring, replace with nitrogen three times and protect; cool down to - 10 C, Adding lithium hexamethyldisilazide Tetrahydrofuran solution 1 L (1.0 mol) controlled internal temperature -10 ~ 0 C, After the addition is completed, Continue to control the temperature -10 ~ 0 C reaction for 1 h to prepare the lithium imide salt R2; 3) R1 is cooled to -30 ~ -40 C, R2 is dropped into R1, and the internal temperature is controlled at -30 ~ -40 C. After the addition is completed, it is stirred at the same temperature for 1 h; 4) Cool down to -30 ~ -20 C, add 589 g (4.15 mol) of boron trifluoride etherate to the reaction solution, and control the internal temperature -60 ~ -50 C. After the addition is completed, the temperature is naturally raised to 0 C; 5) The reaction solution was quenched by adding 183 g (1.33 mol) of potassium carbonate to a 1.11 L aqueous solution, and the temperature was not more than 15 C. After the addition was completed, the filtrate was separated, and the filtrate was separated. The filter cake was washed twice with DCM 1 L and extracted with water. Combine the organic phases and concentrate to dryness under pressure; 6) Add DCM 600 mL, 4 N HCl 660 mL, Stir at 30 C for 0.5 h, Liquid separation, The organic layer was extracted once with 300 mL of 4 N HCl. Combine the water phase, DCM 600 mL extraction. Add 4 N NaOH to the water layer to adjust the pH to 12 ~ 14, Extract DCM 800mL twice, After concentration, 234.4 g of crude product was obtained, and the yield was 103.3%. The purity is 91.5%; 7) Add the above crude product 234.4 g to a 1 L three-necked flask. Toluene 900 mL, Heat to reflux to dissolve, Cooling to room temperature to precipitate a solid, Crystallization in ice bath for 2 h, Filtration to give 207.7 g of 1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethylamine. The total yield was 91.5%; The purity is 98.8%.
  • 3
  • [ 1131-52-8 ]
  • [ 253168-94-4 ]
  • 5
  • [ 2516-97-4 ]
  • [ 1131-52-8 ]
  • [ 253168-94-4 ]
YieldReaction ConditionsOperation in experiment
78% With thionyl chloride; ammonium acetate; In ethanol; for 16h;Reflux; Add 500 ml of ethanol to a 500 ml three-necked flask, 12.4 g of 2- (methylsulfonyl) acetic acid and 18.2 g of ammonium acetate, heated to 50 C,10.0 g of 3-ethoxy-4-methoxybenzaldehyde was added dropwise, heating reflux reaction. Cooled to below 10C, 40 g of thionyl chloride was added dropwise and heated under reflux for 16 hours to distill off ethanol. To the residue was added 50 ml of dichloromethane and the pH was adjusted to 6-7 with 5 mol / L NaOH solution.The organic layer was separated and the aqueous layer was extracted with dichloromethane. The organic layers were combined and concentrated to give 14.2 g of a colorless oil,HPLC purity 98%, yield 78%.
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