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Chemical Structure| 13612-34-5 Chemical Structure| 13612-34-5

Structure of 13612-34-5

Chemical Structure| 13612-34-5

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CAS No.: 13612-34-5

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Product Details of [ 13612-34-5 ]

CAS No. :13612-34-5
Formula : C10H12O2
M.W : 164.20
SMILES Code : O=C(O)CC1=CC(C)=CC=C1C
MDL No. :MFCD00014369
Boiling Point : No data available
InChI Key :RUSCTNYOPQOXDJ-UHFFFAOYSA-N
Pubchem ID :83615

Safety of [ 13612-34-5 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H332-H335
Precautionary Statements:P261-P280-P305+P351+P338

Computational Chemistry of [ 13612-34-5 ] Show Less

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 1.0
Molar Refractivity 47.92
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

37.3 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.68
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

2.11
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.93
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

2.29
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.49
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.1

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.43
Solubility 0.617 mg/ml ; 0.00376 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.52
Solubility 0.491 mg/ml ; 0.00299 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.94
Solubility 0.188 mg/ml ; 0.00115 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.8 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.56

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.5

Application In Synthesis of [ 13612-34-5 ]

* 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 [ 13612-34-5 ]

[ 13612-34-5 ] Synthesis Path-Downstream   1~33

  • 1
  • [ 16213-85-7 ]
  • [ 13612-34-5 ]
  • 2
  • [ 13612-34-5 ]
  • [ 6972-51-6 ]
  • 3
  • [ 871898-25-8 ]
  • [ 13612-34-5 ]
  • 5
  • [ 13612-34-5 ]
  • [ 20357-25-9 ]
  • 3<i>t</i>-(6-nitro-3.4-dimethoxy-phenyl)-2-(2.5-dimethyl-phenyl)-acrylic acid [ No CAS ]
  • 6
  • [ 186581-53-3 ]
  • [ 13612-34-5 ]
  • [ 49769-86-0 ]
  • 7
  • 2,5-Dimethyl-diazoacetophenon [ No CAS ]
  • [ 13612-34-5 ]
  • 11
  • [ 2233-18-3 ]
  • [ 13612-34-5 ]
  • [ 127035-84-1 ]
  • 12
  • [ 13612-34-5 ]
  • [ 55312-97-5 ]
YieldReaction ConditionsOperation in experiment
With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 20℃; 2,5-Dimethylphenylacetic acid (1.64 g, 10 mmol) in 40 mL of dry dichloromethane was treated with oxalyl chloride (1.0 mL, 11 mmol) and a catalytic amount of N,N- dimethylformamide (1 drop) and allowed to stir at ambient temperature overnight. The reaction mixture was concentrated under reduced pressure to give 2,5-dimethylphenylacetyl chloride as an oil. The acid chloride (97 muL, 0.6 mmol) was added to a mixture of lambdaf-methyl- N-[(li?)-l-phenylethyl]-2-(l-piperazinyl)-5-thiazolecarboxamide (i.e. the product of Example 4, Step D) (165 mg, 0.5 mmol) and polymer-bound 4-(dimethylamino)pyridine (PS-DMAP, 1.4 meq (milli-equivalent)/g, 1.0 g) in 15 mL of dichloromethane, which was then shaken for 3 h, filtered and concentrated under reduced pressure to give 140 mg of the title product, a compound of the present invention, as a yellow solid.1H NMR (CDCl3) delta 1.6 (br d, 3H), 2.24 (s, 3H), 2.28 (s, 3H), 2.87 (s, 3H), 3.42 (m, 2H), 3.55 (m, 4H), 3.69 (s, 2H), 3.82 (m, 2H), 5.9 (m, IH), 6.9-7.1 (m, 3H) 7.25-7.45 (m, 5H), 7.46 (s, IH).
With oxalyl dichloride; In dichloromethane; Step 4: Preparation of 4-[2-(2,5-dimethyl-phenyl)-acetyl]-hydroxy-amino}-1-methoxy- piperidine-4-carboxylic acid methyl ester (compound P3.1 ); To a solution of 4-hydroxyamino-1-methoxy-piperidine-4-carboxylic acid methyl ester (50 g, 244.8 mmol) in tetrahydrofuran (500 ml) at 0C was added sodium hydrogen carbonate (34.96 g, 416.2 mmol), followed by a solution of (2,5-dimethyl-phenyl)-acetyl chloride [prepared by treatment <strong>[13612-34-5](2,5-dimethyl-phenyl)-acetic acid</strong> with oxalyl chloride in dichloromethane under standard conditions] (44.72g, 244.8 mmol) in tetrahydrofuran (500 ml) dropwise. The reaction mixture was stirred at 0C for one hour and at room temperature for two hours. The solvent was evaporated, the residue diluted with water and ethyl acetate and the layers separated. The aqueous phase was extracted with ethyl acetate (6x 250 ml), the combined organic layers washed with an aqueous sodium hydrogen carbonate solution and brine, dried over sodium sulfate and concentrated. The crude product was triturated with a cold diethyl ether/hexane 1 :1 solution, filtered and dried to afford 36.4 g as a white solid. The mother liquor was concentrated and purified by chromatography on silica gel (ethyl acetate/hexane 1 : 1 ) to further afford 4.2 g of product. Yield: 40.6 g of 4-[2-(2,5-dimethyl-phenyl)-acetyl]-hydroxy-amino}-1-methoxy-piperidine-4- carboxylic acid methyl ester (compound P3.1 ), mp 137-139C.1H-NMR (CDCI3): 1.99-3.32 (br signals, total 8H), 2.23 (s, 3H), 2.29 (s, 3H), 3.53 (s, 3H), 3.72 (s, 3H), 3.83 (s, 2H), 6.43 (br s, 1 H), 6.98 (d, 1 H), 6.99 (s, 1 H), 7.06 (d, 1 H). LC/MS (ES+): 351 (M+H)+
With oxalyl dichloride; In dichloromethane; Step 4: Preparation of 4-[2-(2,5-dimethyl-phenyl)-acetyl]-hydroxy-amino}-1 -methoxy- piperidine-4-carboxylic acid methyl ester (compound P3.1); To a solution of 4-hydroxyamino-1-methoxy-piperidine-4-carboxylic acid methyl ester (50 g, 244.8 mmol) in tetrahydrofuran (500 ml) at 0C was added sodium hydrogen carbonate (34.96 g, 416.2 mmol), followed by a solution of (2,5-dimethyl-phenyl)-acetyl chloride[prepared by treatment <strong>[13612-34-5](2,5-dimethyl-phenyl)-acetic acid</strong> with oxalyl chloride indichloromethane under standard conditions] (44.72g, 244.8 mmol) in tetrahydrofuran (500 ml) dropwise. The reaction mixture was stirred at 0C for one hour and at roomtemperature for two hours. The solvent was evaporated, the residue diluted with water and ethyl acetate and the layers separated. The aqueous phase was extracted with ethyl acetate (6x 250 ml), the combined organic layers washed with an aqueous sodium hydrogen carbonate solution and brine, dried over sodium sulfate and concentrated. The crude product was triturated with a cold diethyl ether/hexane 1 : 1 solution, filtered and dried to afford 36.4 g as a white solid. The mother liquor was concentrated and purified by chromatography on silica gel (ethyl acetate/hexane 1 : 1) to further afford 4.2 g of product. Yield: 40.6 g of 4-[2-(2,5-dimethyl-phenyl)-acetyl]-hydroxy-amino}-1 -methoxy-piperidine-4- carboxylic acid methyl ester (compound P3.1), mp 137-139C.1H-NMR (CDCI3): 1.99-3.32 (br signals, total 8H), 2.23 (s, 3H), 2.29 (s, 3H), 3.53 (s, 3H), 3.72 (s, 3H), 3.83 (s, 2H), 6.43 (br s, 1 H), 6.98 (d, 1 H), 6.99 (s, 1 H), 7.06 (d, 1 H).LC/MS (ES+): 351 (M+H)+
With oxalyl dichloride; In dichloromethane; N,N-dimethyl-formamide; at 20℃; for 24h; General procedure: To the various carboxylic acids (obtained from ASDI, Inc., 0.076 mmol, 1 equiv.) was added dry DCM (0.5 mL), oxalyl chloride (0.076 mmol, 1 equiv.), and then 2 drops of DMF. The reactions were placed in the shaker and reacted overnight at ambient temperature for 24 h. A solution of the hydrochloride salt of 3 (0.048 mmol, 1 equiv.) in 1.5 mL of DMF was added, followed by DIEA (0.240 mmol, 5 equiv.). The vials were agitated in the shaker for 24 h at ambient temperature. The solvent was removed in a Genevac HT24 centrifugal evaporator, and the crude intermediates were carried forward without purification. To each of the above crude products was added 10% TEA in MeOH (2 mL). The reaction vials were then placed in the shaker at 33 C overnight, and the solvent was evaporated. All the crude products were purified via preparative HPLC to >95% purity, and the desired products in the yields as described below.
With oxalyl dichloride; N,N-dimethyl-formamide; In toluene; at 20℃; for 2h; 2-(2,5-Dimethylphenyl)-8-methoxy-4-oxa-8-azaspiro[4.5]dec-1 -en-3-one 112-(2,5-Dimethylphenyl)-8-methoxy-4-oxa-8-azaspiro[4.5]dec-1 -en-3-one 11Oxalyl chloride (90 mu, 1.06 mmol) was added to a solution of <strong>[13612-34-5]2,5-dimethylphenylacetic acid</strong> (116 mg, 0.708 mmol) and A/,A/-dimethylformamide (2 drops) in toluene (1 mL) and the mixture was stirred at room temperature for 2 h after which time any volatiles were removed in vacuo and the crude residue was dissolved in THF (1 mL). A solution of 4-hydroxy-1-methoxy- piperidine-4-carbaldehyde (75 mg, 0.472 mmol)) 10 and triethylamine (130 mu, 0.944 mmol) in THF (1 mL) was added and the mixture was heated to 60 C for 16 h. Saturated aqueous sodium bicarbonate solution (5 mL) and EtOAc (10 mL) were added and the organics were extracted into EtOAc (2 x 10 mL). The combined organic phases were dried (MgSCU), filtered and concentrated. The crude residue was dissolved in A/,A/-dimethylformamide (0.6 mL) and potassium te/f-butoxide (106 mg, 0.944 mmol) was added. The mixture was heated at 80 C for 1 h, then was allowed to cool to room temperature and was stirred for 16 h. 1 M HCI (2 mL) and EtOAc (10 mL) were added and the organics were extracted into EtOAc (2 x 10 mL). The combined organic phases were dried (MgS04), filtered and concentrated to give the crude product. The resulting product was purified by flash chromatography on silica gel (solvent 50% EtOAc/hexane) to afford the title compound as a colourless solid (58 mg, 43%).
With oxalyl dichloride; In dichloromethane; at 0 - 20℃; for 3h; Aside from analyses of NMR spectra, the structures of the meta-C-H alkylation products were also confirmed by the comparison with two authentic samples prepared from commercially available 2,5- dimethylphenylacetic acid and 3 , 5-dimethylphenyl- acetic acid.
With thionyl chloride; In dichloromethane; at 40 - 50℃; for 8h; To the 2000 ml four bottle into the dichloromethane 630 g, under stirring from the hand hole is added acetic acid 2, 5 - 485 g, stirring 10 minutes; to the reaction in the cauldron adds by drops the chlorination sulfoxide 386 g, dropping processes of the transferred printing
With thionyl chloride; In dichloromethane; at 40 - 50℃; for 8h; Dichloromethane (630 g) was added to a 2000 ml four-necked flask.Add 485 g of <strong>[13612-34-5]2,5-dimethylphenylacetic acid</strong> from the hand hole while stirring.Stir for 10 minutes;Thionyl chloride 386g was added dropwise to the reactor.The dropping process keeps the pot temperature less than 40C.A large amount of acid gas is produced during the reaction.Tail gas is absorbed by lye;After the end of the dropping, the temperature was raised to 50 C and the reaction was refluxed for 8 hours.Sampling and testing the percentage of raw material area is less than 0.5% after stopping the reaction;If the reaction is not complete, continue incubation for 1 hour before sampling.The reaction still does not completely need to add 10% of the total amount of thionyl chloride to continue the reaction.Until qualified.After the reaction is passed,Atmospheric pressure solvent dechlorination,Keep the kettle temperature no higher than 60C,Then vacuum -0.08Mpa,Steam until no liquid flows,The residue in the kettle is 2,5-dimethylphenylacetyl chloride,Bottling for use; closed storage.
With thionyl chloride; In dichloromethane; at 40 - 50℃; for 8h; Dichloromethane (630 g) was added to a 2000 mL four-necked flask, and 485 g of <strong>[13612-34-5]2,5-dimethylphenylacetic acid</strong> was added to the mixture from a hand well and stirred for 10 minutes; thionyl chloride (386 g) was added dropwise to the reaction vessel. Keeping the kettle temperature less than 40C, a large amount of acid gas is generated during the reaction, and the tail gas is absorbed by the alkali liquor;After the end of dripping, the temperature was raised to 50C and the reaction was refluxed for 8 hours. The reaction was stopped after sampling the area percentage of the test raw material was less than 0.5%; if the reaction was not complete, the incubation was continued for another 1 h before sampling.The reaction still does not completely need to add 10% of the total amount of thionyl chloride to continue the reaction until it is qualified. After the reaction is qualified, remove the solvent dichloromethane at normal pressure, keep the pot temperature no higher than 60C, and then vacuum -0.08Mpa, and steam until no liquid flows. The residual liquid in the kettle is 2,5-dimethylphenylacetyl chloride, Bottling for use; closed storage.
With oxalyl dichloride;N,N-dimethyl-formamide; In dichloromethane; at 20℃; Step E: Preparation of 2-[4-[(2,5-dimethylphenyl)acetyl]-l-piperazinyl]-N-methyl-N-[(1R)-1-phenylethyl]-5-thiazolecarboxamide. 2,5-Dimethylphenylacetic acid (1.64 g, 10 mmol) in 40 mL of dry dichloromethane was treated with oxalyl chloride (1.0 mL, 11 mmol) and a catalytic amount of N,N-dimethylformamide (1 drop) and allowed to stir at ambient temperature overnight. The reaction mixture was concentrated under reduced pressure to give 2,5-dimethylphenylacetyl chloride as an oil. The acid chloride (97 mL, 0.6 mmol) was added to a mixture of N-methyl-N-[(1R)-1-phenylethyl]-2-(1-piperazinyl)-5-thiazolecarboxamide (i.e. the product of Example 4, Step D) (165 mg, 0.5 mmol) and polymer-bound 4-(dimethylamino)pyridine (PS-DMAP, 1.4 meq (milli-equivalent)/g, 1.0 g) in 15 mL of dichloromethane, which was then shaken for 3 h, filtered and concentrated under reduced pressure to give 140 mg of the title product, a compound of the present invention as a yellow solid.1H NMR (CDCl3) delta 1.6 (br d, 3H), 2.24 (s, 3H), 2.28 (s, 3H), 2.87 (s, 3H), 3.42 (m, 2H), 3.55 (m, 4H), 3.69 (s, 2H), 3.82 (m, 2H), 5.9 (m, IH), 6.9-7.1 (m, 3H) 7.25-7.45 (m, 5H), 7.46 (s, IH).
With thionyl chloride; In toluene; at 25 - 110℃; for 1.5h; 30 g of the raw material <strong>[13612-34-5]2,5-dimethylphenylacetic acid</strong> was added to 150 mL of solvent anhydrous toluene at 25 C.After heating to 70 C,Slowly add 26.08g of SOCl2.The temperature is raised to 90 C, and the reaction is carried out at 110 C for 1.5 h after the completion of the dropwise addition.Producing 2,5-dimethylphenylacetyl chloride,Evaporate excess SOCl2 at 80 C,After dropping to 25 C, 16.83 g of absolute ethanol was slowly added dropwise.After continuing the reaction for 0.5 h, 50 mL of water was added to the mixture three times for extraction.The origin impurity was removed, and the organic phase was steamed to obtain 36.39 g of a yellow liquid.The content is greater than 95.0%.

  • 13
  • [ 13612-34-5 ]
  • [ 16382-38-0 ]
  • 3-(2,5-Dimethyl-phenyl)-4-(1-methyl-1H-indol-3-yl)-furan-2,5-dione [ No CAS ]
  • 14
  • [ 138100-86-4 ]
  • [ 13612-34-5 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 13 The same reactor as used in Example 12 is charged with 20 grams (0.122 mol) of 2,5-dimethylbenzyl formate, 15 grams (0.151 mol) of N-methylpyrrolidone as solvent and 1.2 grams (0.0038 mol) of cobalt iodide as catalyst, and the reaction is carried out under the same conditions as in Example 12. As a result there is obtained 2,5-dimethyl phenylacetic acid in a yield of 13.5 grams (0.082 mol).
  • 17
  • 2.5-dimethyl-norcaradiene-(2.4)-carboxylic acid-(7)-amide [ No CAS ]
  • [ 13612-34-5 ]
  • 18
  • <2.5-dimethyl-phenyl>-thioacetic acid morpholide [ No CAS ]
  • [ 13612-34-5 ]
  • 19
  • [ 922515-98-8 ]
  • [ 13612-34-5 ]
  • 2-[1-[(2,5-dimethylphenyl)acetyl]-4-piperidinyl]-N-methyl-N-[(1R)-1-phenylpropyl]-4-thiazolecarboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane; at 20℃; N-Methyl-N-[(llambda)-l-phenylpropyl]-2-(4-piperidinyl)-4-thiazolecarboxamide (i.e. the product of Example 1, Step E) (206 mg, 0.6 mmol) was dissolved in 4 mL of dry dichloromethane. To this reaction mixture was added triethylamine (90 muL, 0.65 mmol), 2,5-dimethylbenzeneacetic acid (98 mg, 0.6 mmol), l-(3-dimethylaminopropyl)-3- ethylcarbodiimide hydrochloride (125 mg, 0.65 mmol) and a catalytic amount of 4- (dimethylamino)pyridine (~1 mg). The mixture was shaken overnight at ambient temperature, passed through a 5 mL capacity ChemElute.(TM)., diatomaceous filter tube, pretreated with 3 mL of 1 N aqueous hydrochloric acid solution and eluted with 2 column volumes of dichloromethane. The dichloromethane solution was concentrated under reduced pressure, and the residue was purified by silica gel chromatography using acetone to give 276 mg of the title product, a compound of the present invention, as a light yellow oil. 1H NMR (CDCl3) delta 0.9-1.1 (br m, 3H), 1.5-1.9 (m, 2H), 1.9-2.2 (m, 4H), 2.23 (s, 3H), 2.26 (s, 3H), 2.7-3.0 (m, 4H), 3.1-3.3 (m, 2H), 3.65 (s, 2H), 3.8 (br m, IH), 4.7 (br m, IH), 5.6- 6.0 (m, IH), 6.9-7.1 (m, 3H) 7.25-7.45 (m, 5H), 7.8 (s, IH).
EXAMPLE 1. Preparation of 2- [ 1 - [(2, 5-dimethylphenyl) acetyl] -4-piperidinyl] -N-methyl-N- [( 1R)- 1 - phenylpropyl]-4-thiazolecarboxamide (Compound 58). Step F: Preparation of 2-[l-[(2,5-dimethylphenyl)acetyl]-4-piperidinyl]-N-methyl-[(1R)-1 -phenylpropyl] -4-thiazolecarboxamide. N-Methyl-N-[(lR)-l-phenylpropyl]-2-(4-piperidinyl)-4-thiazolecarboxamide (i.e. the product of Example 1, Step E) (206 mg, 0.6 mmol) was dissolved in 4 mL of dry dichloromethane. To this reaction mixture was added triethylamine (90 mL, 0.65 mmol), 2,5-dimethylbenzeneacetic acid (98 mg, 0.6 mmol), 1-(3-dimethylaminopropyl)-3- ethylcarbodiimide hydrochloride (125 mg, 0.65 mmol) and a catalytic amount of 4- (dimethylamino)pyridine (1 mg). The mixture was shaken overnight at ambient temperature, passed through a 5 mL capacity ChemElute.(TM)., diatomaceous filter tube, pretreated with 3 mL of 1 N aqueous hydrochloric acid solution and eluted with 2 column volumes of dichloromethane. The dichloromethane solution was concentrated under reduced pressure, and the residue was purified by silica gel chromatography using acetone to give 276 mg of the title product, a compound of the present invention as a light yellow oil. 1H NMR (CDCl3) 5 0.9-1.1 (br m, 3H), 1.5-1.9 (m, 2H), 1.9-2.2 (m, 4H), 2.23 (s, 3H), 2.26 (s, 3H), 2.7-3.0 (m, 4H), 3.1-3.3 (m, 2H), 3.65 (s, 2H), 3.8 (br m, 1H), 4.7 (br m, 1H), 5.6- 6.0 (m, 1H), 6.9-7.1 (m, 3H) 7.25-7.45 (m, 5H), 7.8 (s, 1H).
  • 20
  • [ 13612-34-5 ]
  • N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(2,5-dimethylphenyl)acetamide [ No CAS ]
  • 24
  • [ 13612-34-5 ]
  • [ 80270-88-8 ]
  • 25
  • [ 13612-34-5 ]
  • 1,2,3,4-tetrahydro-5,8-dimethyl-2-naphthalenamine [ No CAS ]
  • 26
  • [ 13612-34-5 ]
  • [ 125314-06-9 ]
  • 27
  • [ 13612-34-5 ]
  • 3<i>t</i>-(6-amino-3,4-dimethoxy-phenyl)-2-(2,5-dimethyl-phenyl)-acrylic acid [ No CAS ]
  • 29
  • [ 13612-34-5 ]
  • [ 49769-83-7 ]
  • 30
  • [ 13612-34-5 ]
  • [ 56150-28-8 ]
  • 31
  • [ 106-42-3 ]
  • platinum [ No CAS ]
  • [ 13612-34-5 ]
  • 32
  • [ 50690-11-4 ]
  • [ 127-09-3 ]
  • [ 13612-34-5 ]
  • 33
  • 2-chloromethyl-5,5-dimethyl-2-(2,5-dimethylphenyl)-[1,3]dioxan [ No CAS ]
  • [ 127-09-3 ]
  • [ 13612-34-5 ]
 

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