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[ CAS No. 1136-86-3 ] {[proInfo.proName]}

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Chemical Structure| 1136-86-3
Chemical Structure| 1136-86-3
Structure of 1136-86-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1136-86-3 ]

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Product Details of [ 1136-86-3 ]

CAS No. :1136-86-3 MDL No. :MFCD00008738
Formula : C11H14O4 Boiling Point : -
Linear Structure Formula :(H3CO)3C6H2C(O)CH3 InChI Key :VUGQIIQFXCXZJU-UHFFFAOYSA-N
M.W : 210.23 Pubchem ID :14345
Synonyms :

Calculated chemistry of [ 1136-86-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.11
TPSA : 44.76 ?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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 1.61
Log Po/w (WLOGP) : 1.91
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.36 mg/ml ; 0.00646 mol/l
Class : Soluble
Log S (Ali) : -2.16
Solubility : 1.45 mg/ml ; 0.00689 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.158 mg/ml ; 0.000753 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 1136-86-3 ]

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

Application In Synthesis of [ 1136-86-3 ]

* 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 [ 1136-86-3 ]

[ 1136-86-3 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 1136-86-3 ]
  • [ 17823-69-7 ]
  • [ 114361-58-9 ]
  • 2
  • [ 1136-86-3 ]
  • [ 2478-38-8 ]
YieldReaction ConditionsOperation in experiment
63% With zirconium(IV) chloride; methoxybenzene; In dichloromethane; at 40℃; for 48h;Sealed tube; 128 mg (0.5 mmol)3 ', 4', 5''-trimethoxyacetophenone, 117 mg zirconium chloride(ZrCl4) (0.5 mmol)218 yL anisole (2 mmol) and 3 mL of CH2C12 were added to 10 mL of the reaction tube, sealed,40 C for 48 h. After the reaction was stopped, the mixture was extracted with ethyl acetate, washed with saturated brine,Dried over anhydrous sodium sulfate, filtered, the filtrate was distilled under reduced pressure, purified by silica gel column chromatography,The product acetosyringone (3 ', 5'-dimethoxy-4'-hydroxyacetophenone) was about 62 mg in a yield of 63%
  • 3
  • [ 1136-86-3 ]
  • [ 31680-08-7 ]
  • [ 527750-17-0 ]
  • 4
  • [ 1136-86-3 ]
  • [ 564443-27-2 ]
  • (E)-3-(6-(trifluoromethyl)imidazo[2,1-b]thiazol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With sodium hydroxide; In ethanol; water; at 27℃; for 4.0h; Example 3(E)-3-(6-(trifluoromethyl) imidazo [2,1- b] tmazol-5-yl)-l-(3,4,5-trimethoxyphenyl) prop- 2-en-l-one (7f)To a stirred solution of trimethoxy acetophenone (210 mg, 1.0 mmol) and a 6- (trifluoromethyl) imidazo [2,1-b] thiazole-5-carbaldehyde (220 mg, 1.0 mmol) in ethanol (20ml) 10% aqueous solution of NaOH was added (5ml). The reaction mixture was stirred at room temperature 27C for 4 h and the reaction was monitored by TLC using ethyl acetate-hexane (3:7) as a solvent system. The solvent was evaporated under vacuum then the residue was dissolved in ethylacetate / water. The organic layer was washed with brine and evaporated. This was further purified by column chromatography using ethyl acetate: hexane (2:8) as a solvent system to obtain the pure product (7f) as yellow solid (329 mg, 80% yield). Mp: 177-180 C lH NMR (CDC13, 300 MHz), delta 3.94-3.96 (b, 9H), 7.17 (d, 1H, J = 15.86 Hz), 7.21 - 7.22 (b, 2H), 7.33 (d, 1H ,J= 5.86 Hz), 7.83 (d, 1H, J= 4.53 Hz ), 7.90 (d, 1H J= 15.86 Hz), ESI-MS:413.38 (M+H)+.
  • 5
  • [ 1136-86-3 ]
  • [ 564443-27-2 ]
  • [ 1257653-74-9 ]
  • 6
  • [ 1136-86-3 ]
  • [ 17823-69-7 ]
  • C17H20N2O4S [ No CAS ]
  • [ 1482518-58-0 ]
  • 8
  • [ 1136-86-3 ]
  • [ 39974-94-2 ]
  • (E)-3-(5-methoxy-1-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one [ No CAS ]
  • 9
  • [ 1136-86-3 ]
  • [ 39974-94-2 ]
  • C22H23NO5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; In ethanol; at 20℃; for 24h; General procedure: The relevant N-methyl intermediate (3a-c, 2 mmol), acetophenonederivate (2 mmol) and potassium hydroxide (6 mmol) wasdissolved in ethanol (20 mL) and stirred for 24 h. Then the reactionmixture was filtered and washed with water and cold ethanol. Thecrude product was purified by recrystallization from ethanol anddichloromethane to give pure chalcone (4a-q) with yields of34.2-93.1%.
  • 10
  • [ 1136-86-3 ]
  • [ 10102-94-0 ]
  • C21H20BrNO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; In ethanol; at 20℃; for 24h; General procedure: The relevant N-methyl intermediate (3a-c, 2 mmol), acetophenonederivate (2 mmol) and potassium hydroxide (6 mmol) wasdissolved in ethanol (20 mL) and stirred for 24 h. Then the reactionmixture was filtered and washed with water and cold ethanol. Thecrude product was purified by recrystallization from ethanol anddichloromethane to give pure chalcone (4a-q) with yields of34.2-93.1%.
  • 11
  • [ 1136-86-3 ]
  • [ 31680-08-7 ]
  • [ 866261-62-3 ]
YieldReaction ConditionsOperation in experiment
76% General procedure: NaOH (2.0mmol) was added to a solution of 3,4,5-trimethoxyacetophenone (1.2mmol) in methanol. After the mixture was stirred for 15min, substituted benzaldehyde (1.0mmol) was added. The reaction mixture was stirred for 10h and filtered to give the title compounds.
71% With potassium hydroxide; In methanol; water; at 0 - 20℃; An aqueous solution of 50% KOH (20mL) was added dropwise to a stirred solution of 3′,4′,5′-trimethoxyacetophenone (1, 2.1g, 10.0mmol) and <strong>[31680-08-7]4-methoxy-3-nitrobenzaldehyde</strong> (2, 1.8g, 10.0mmol) in methanol (35mL) at 0C. The resulting mixture was stirred at the same temperature for overnight and monitored by TLC. After completion of reaction, the mixture was poured into water and adjusted to pH=2 with 2N HCl. The precipitated solid was filtered, washed with water and dried to offer the crude product which was purified by chromatography on silica gel eluted with petroleum ether/ethyl acetate (V:V=4:1, 3:1, 2:1) to give the desired compound as a yellow solid (yield: 2.65g, 71.0%). 1H NMR (300MHz, CDCl3) δ 8.17 (d, J=2.0Hz, 1H), 7.80-7.73 (m, 2H), 7.43 (d, J=15.6Hz, 1H), 7.28 (s, 2H), 7.15 (d, J=8.8Hz, 1H), 4.02 (s, 3H), 3.95 (d, J=4.6Hz, 9H). 13C NMR (100MHz, CDCl3) δ 188.42, 154.12, 153.22, 142.80, 141.62, 139.96, 134.50, 133.13, 127.64, 124.71, 121.95, 113.88, 106.17, 60.99, 56.79, 56.47. IR (KBr): 3451, 3065, 2996, 2952, 1653, 1577, 1530, 1457, 1414, 1353, 1276, 1161, 1128, 1002, 771cm-1. Elemental analysis calcd (%) for C19H19NO7: C, 61.12; H, 5.13; N, 3.75; found: C, 61.23; H, 5.24; N, 3.51. HR-MS (m/z) (ESI): calcd for C19H19NO7 [M+H+]: 374.12398; found: 374.11838.
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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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