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[ CAS No. 20628-07-3 ] {[proInfo.proName]}

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Chemical Structure| 20628-07-3
Chemical Structure| 20628-07-3
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Quality Control of [ 20628-07-3 ]

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Product Details of [ 20628-07-3 ]

CAS No. :20628-07-3 MDL No. :MFCD00156674
Formula : C10H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FHIOYMGCAXTUGF-UHFFFAOYSA-N
M.W : 164.20 Pubchem ID :4991867
Synonyms :

Calculated chemistry of [ 20628-07-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.09
TPSA : 26.3 ?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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 1.74
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 2.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.47
Solubility : 0.557 mg/ml ; 0.00339 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 0.707 mg/ml ; 0.00431 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.0947 mg/ml ; 0.000577 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 20628-07-3 ]

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 [ 20628-07-3 ]

* 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 [ 20628-07-3 ]

[ 20628-07-3 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 104-93-8 ]
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  • 2
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  • [ 151-50-8 ]
  • [ 76650-25-4 ]
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  • [ 1450-72-2 ]
  • 4
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  • [ 7295-34-3 ]
YieldReaction ConditionsOperation in experiment
42% With bromine; In diethyl ether; This was prepared as for 25, using the crude compound 30 (18.18 g, 111 mmol) and bromine (3.77 mL,73 mmol) in diethyl ether (160 mL), with recrystallisation from the ethanol to give the product (11.22 g,42%) as grey crystals; mp 76-78 C (lit.,36 77 C); 1H NMR delta 7.62 (m, 1H, H-6), 7.31 (m, 1H, H-4), 6.89(m, 1H, H-3), 4.60 (s, 2H, CH2Br), 3.92 (s, 3H, OMe), 2.31 (s, 3H, ArMe)
  • 5
  • [ 20628-07-3 ]
  • [ 56290-52-9 ]
  • 6
  • [ 104-93-8 ]
  • [ 108-24-7 ]
  • [ 1450-72-2 ]
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  • 8
  • [ 104-93-8 ]
  • [ 108-24-7 ]
  • [ 75-36-5 ]
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  • 9
  • [ 20628-07-3 ]
  • [ 123-11-5 ]
  • 4,2'-dimethoxy-5'-methyl-<i>trans</i>-chalcone [ No CAS ]
  • 10
  • [ 20628-07-3 ]
  • [ 4426-72-6 ]
  • [ 103853-34-5 ]
  • 11
  • [ 104-93-8 ]
  • [ 75-36-5 ]
  • [ 20628-07-3 ]
YieldReaction ConditionsOperation in experiment
69% With aluminum (III) chloride; In dichloromethane; at 0 - 20℃; for 3h; l-(2-Metho l)-ethanoneI -(2-M elhoxy-5-methy]-pheny])-ethanoncLambda solution of acetyl chloride (6.79 ml, 95.1 mmol). l-Methoxy-4-methyl-benzene (intermediate LXXXVII) (9.69 g, 79.4 mmol) in 50 ml of dichloromethane was added dropwise to a suspension of aluminium chloride (12.69 g, 95.1 mmol) in 50 ml of dichloromethane at 0 C. rPhen the reaction mixture was stirred at room temperature for 3 hours. Then the reaction mixture was quenched with 1.5 N hydrochloric acid solution and extracted with dichloromethane. The combined organic extract was washed with water. brine, dried over anhydrous sodium sulphate and evaporated. The crude material was purified using column chromatography (silica gel 100-200 mesh, 15:85 ethylacetate:hexane) to afford l-(2-Methoxy-5-methyl-phenyl)-ethanone in 69 % yield. ?-Iota NMR (400 MHz, CDCI3): 7.528 (s, JH), 7.247 (bs, lH), 6.852-6.873 (d, 111, J=8.4 Hz), 3.881 (s, 3H), 2.601 (s, 3H), 2.299 (s, 3H).
  • 12
  • [ 1450-72-2 ]
  • [ 77-78-1 ]
  • [ 20628-07-3 ]
YieldReaction ConditionsOperation in experiment
With tetrabutylammomium bromide; sodium hydroxide; In ethanol; water; at 40 - 75℃; for 5h; A 150-mL round bottom flask was charged with compound 6 (35.3 mmol, 5.3 g), sodium hydroxide (36.0 mmol, 1.4 g), and dimethyl sulfate (47.1 mmol, 5.2 g) in aqueous ethanol (15 mL), and tetrabutylammonium bromide (3.5 mmol, 1.1 g) was then added as catalyst. The mixture was stirred first at 40C for 30 min and then at 75C for 4.5 h and extracted with ethyl acetate, and the extract was washed with 15 ml of 5% aqueous NaOH and 50 mL of water three times in succession. The organic layer was dried with anhydrous magnesium sulfate and filtered, and the solvent was removed under reduced pressure to leave 4.55 g(78.5%) of crude compound 7. 1H NMR spectrum (CDCl3), delta, ppm: 2.31 s (3H, CH3), 2.63 s (3H, CH3), 3.89 s (3H, OCH3), 6.87 d (1H, Harom, J = 8.2 Hz), 7.27 d.d (1H, Harom, J = 2.0, 8.2 Hz), 7,54 d (1H, Harom, J = 2.0 Hz).
With sodium hydroxide; In water; at 90℃; for 4.5h; The 26.48g crude product was transferred to 250mL round bottom flask,Add a small amount of tetrabutylammonium bromide or triethyl benzyl ammonium chloride,7g sodium hydroxide,15mL of water and 20mL of dimethyl sulfate,Heated to 90 reaction 4.5h,Add benzene. Obtained 5-methyl-2-methoxyacetophenone (4) crude product 28.0g,Yield 96.9% ,can be directly used for the next step reaction
  • 13
  • [ 1450-72-2 ]
  • [ 74-88-4 ]
  • [ 20628-07-3 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 18h; Methyl iodide (5.02 mL, 80 mmol) was added to a stirred mixture of hydroxyacetophenone 29 (10.0 g, 67mmol) and anhydrous potassium carbonate (9.19 g, 67 mmol) in dry DMF (120 mL), and the mixture was stirred for 18 h at room temperature. The solvent was removed under vacuum, water was added, and the mixture was extracted with diethyl ether. The extracts were washed well with water to remove traces of DMF, dried and evaporated to give the product which was used without further purification; 1H NMR delta7.53 (d, J = 1.8 Hz, 1H, H-6), 7.24 (dd, J = 6.3 1.8 Hz, 1H, H-4), 6.85 (d, J = 6.3 Hz, 1H, H-3), 3.86 (s,3H, OMe), 2.60 (s, 3H, COMe), 2.28 (s, 3H, ArMe).
With potassium carbonate; In N,N-dimethyl-formamide; A solution of 1 -(2-hydroxy-5-methylphenyl)ethanone (1 g, 6.66 mmol), iodomethane (0.829 mL, 13.32 mmol) and K2C03 (1 .380 g, 9.99 mmol) was stirred in N,N-Dimethylformamide (8 mL) at rt overnight. Cold water (40 mL) was added and the aqueous layer was extracted with DCM (2x50 mL). The combined organic layers were dried over Na2S04, filtered and concentrated in vacuo. The residue was purified by silica gel chromatography (petroleum ether/EtOAc = 40/1 ) to give 1 -(2-methoxy-5-methylphenyl)ethanone (1 .18 g, 7.04 mmol, 106 % yield) as a colorless oil. m/z: [M + H]+ Calcd for C10H13O2 165.2; Found 165.1
  • 14
  • [ 61854-89-5 ]
  • [ 20628-07-3 ]
  • (E)-3-[3,4-Bis-(tetrahydro-pyran-2-yloxy)-phenyl]-1-(2-methoxy-5-methyl-phenyl)-propenone [ No CAS ]
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Technical Information

? Acidity of Phenols ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Halogenation of Phenols ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Nomenclature of Ethers ? Oxidation of Phenols ? Passerini Reaction ? Paternò-Büchi Reaction ? Pechmann Coumarin Synthesis ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Ethers ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? Reformatsky Reaction ? Reimer-Tiemann Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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