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[ CAS No. 161797-99-5 ] {[proInfo.proName]}

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Chemical Structure| 161797-99-5
Chemical Structure| 161797-99-5
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Product Details of [ 161797-99-5 ]

CAS No. :161797-99-5 MDL No. :MFCD03700424
Formula : C13H13NO3S Boiling Point : -
Linear Structure Formula :- InChI Key :LOCYSKNNFCGDTR-UHFFFAOYSA-N
M.W : 263.31 Pubchem ID :135509402
Synonyms :

Calculated chemistry of [ 161797-99-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.23
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.63
TPSA : 87.66 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.63
Log Po/w (XLOGP3) : 3.21
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 1.6
Log Po/w (SILICOS-IT) : 3.87
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.68
Solubility : 0.0546 mg/ml ; 0.000207 mol/l
Class : Soluble
Log S (Ali) : -4.72
Solubility : 0.00498 mg/ml ; 0.0000189 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.11
Solubility : 0.0206 mg/ml ; 0.0000782 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.92

Safety of [ 161797-99-5 ]

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 [ 161797-99-5 ]

* 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 [ 161797-99-5 ]

[ 161797-99-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 161797-99-5 ]
  • [ 100-97-0 ]
  • [ 161798-01-2 ]
YieldReaction ConditionsOperation in experiment
81.3% A method for controlling the impurity of non-bupretane intermediate is as follows:To 200L clean and dry reactor into the polyphosphoric acid 120kg,Stirring heated to 40 ~ 50 ,Stir with the sameWas added 20 kg (76.0 mol) of ethyl 2- (4-hydroxyphenyl) -4-methyl-5-thiazolecarboxylate 11 kg (76.3 mol)HMTA (urotropine, chemical name hexamethylenetetramine)The Plus finished,Heating up to 93 ° C,Reaction 3h,(4-hydroxyphenyl) -4-methyl-5-thiazolecarboxylic acid ethyl ester,Stop the reaction.The reaction ends,The reaction solution was added to the ice aqueous solution of dilute acetic acid,Hydrolyzed for 20 minutes,Extracted with ethyl acetate 300 L three times,Combined organic phase,Plus 10kg yuan Ming powder dry,filter,The filtrate was concentrated under reduced pressure to give 210 mg of solvent ethyl acetate.To the concentrate was added 100 kg of water,Stirring crystallization,Centrifugal,dry,To obtain a light yellow non-cloth he intermediate 18.0 kg.Yield 81.3percent.Intermediate 2- (3-formyl-4-hydroxyphenyl) -4-methyl-5-thiazolecarboxylic acid ethyl ester Content 99.4percent, dicarboxylic acid impurity content0.008percent
72.3% With methanesulfonic acid; at 75℃; for 10h; Example 2: Synthesis of Ethyl-2-(3-Formyl-4-HvdroxyphenvD-4-Methyl-5-Thiazole CarboxylateHexamethylene tetramine (134 g, 0.971 mol) was added to a solution of ethyl 2-(4- hydroxyphenyl)-4-methyl-5-thiazol carboxylate (100 g, 0.38 mol) in methanesulfonic acid (500 mL) slowly over a period of about 30 minutes. The reaction mixture was heated to about 75°C and stirred for about 10 hours. After completion of reaction, the reaction mixture was cooled to about 30°C and water was added to it. The reaction mixture was further cooled to about 0°C and stirred for about 1 hour. The solid thus obtained was filtered, washed with water and dried to give the title compound. (Yield: 80 g, 72.3percent)
With trifluoroacetic acid; for 40h;Reflux; a) Preparation of Ethyl 2-(3-formyl-4-hvdroxyphenyl)-4-methyl-5-thiazolecarboxylate[Compound of formula lO.Ogm of Ethyl 2-(4-hydroxyphenyl)-4-methyl-5-thiazole carboxylate, [Compound of formula II] and 5.86gm of hexamethylenetetramine was added to 100.0ml of trifluoroacetic acid. Reaction mixture was heated to reflux under stirring for 40 hr. Trifluoroacetic acid was distilled out at 80 +/- 3°C. Residue obtained was cooled to 25°C and slowly added 100 ml of water. Slurry formed was stirred for 2.0hr. Slurry of the product was filtered, washed and dried under vacuum to give 9.6 gm of titled compound.
Example 2:Preparation of 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester2-(4-Hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester (413 gm) was added to trifluoroacetic acid (2065) and then added hexamethyl tetramine (248 gm) at room temperature. The contents were heated to 80 C and maintained for 24 hours. The reaction mass was then cooled to room temperature and mass was poured into child water (5155 ml). The reaction mass was extracted with toluene (2887 ml) and stirred for 10 minutes. Then the layers were separated and the aqueous layer was extracted with toluene. Combined organic layers were dried with sodium sulfate and then concentrated to obtain a residual solid. To the residual solid was added cyclohexane (1250 ml) at room temperature and then heated to reflux for 30 minutes. The reaction mass was then cooled to room temperature and stirred for 1 hour. The solid obtained was collected by filtration and dried to obtain 260 gm of 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5- carboxylic acid ethyl ester.
4-Hydroxybenzo-thioamide (1.0 mmol), IPA (10 mL) and ethyl-2-chloro acetate (1.1 mmol) was heated to 75°C. After completion of reaction, the mixture was poured into water, filtered and washed with water to neutral pH and recrystallized from IPA to give the compound 1. The ethyl 2-(4-hydroxyphenyl)-4-methyl-thiazole-5-carboxylate 1 (1.0 mmol) after adding PPA (10.0 mmol) was heated to 75°C and then HMTA (2.6 mmol) added at 75°C. After the completion of reaction, the reaction mass was poured onto aqueous acetic acid solution and stirred for a few minutes at RT and the obtained product was filtered and washed with water at RT. The final intermediate ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate 2 was purified by recrystallization from IPA.
With sulfuric acid; at 60 - 120℃; In a clean reaction flask,Put 170g polyphosphoric acid,10g sulfuric acid,22.3 g hexamethine tetramethylammonium,38 g of ethyl 2- (4-hydroxyphenyl) -4-methyl-5-thiazolecarboxylate (Formula III)Control the reaction temperature is 60-120 ,The reaction time is 3-10 hours,HPLC detection reaction was complete,234 g of butyl acetate and 126 g of water were added,Stirring, standing, stratification,The organic layer was added 76g of water (can be used for the next batch of application) stirring, standing, delamination,The organic layer was concentrated to dryness to give ethyl 2- (3-carboxyphenyl-4-hydroxyphenyl) -4-methyl-5- thiazolecarboxylate (Formula IV)

  • 2
  • [ 161797-99-5 ]
  • [ 64-19-7 ]
  • [ 161798-01-2 ]
YieldReaction ConditionsOperation in experiment
29% 2-(4-Hydroxy-phenyl)-4-methyl-thiazole-5-carboxylic acid ethyl ester (3) (500 mg, 1.9 mmol) was dissolved in acetic acid (8 mL) and to this reaction, hexamethylenetetramine (667 mg, 4.76 mmol) added at rt. The reaction mixture was then heated at 90 °C for 12 h. To this reaction mixture ?16 mL 20percent HCl was added when temperature 75 °C and heating continued for 30 min. The reaction mixture was diluted with dichloromethane. The combined organic solution was dried over sodium sulfate and concentrated. The crude mixture was purified by column chromatography on silica, product eluted with 10percentethyl acetate in hexane to afford 2-(3-Formyl-4-hydroxy-phenyl)-4-methyl-thiazole-5-carboxylic acid ethyl ester (4) (160 mg, 29percent) as white solid. 1H NMR (400 MHz, DMSO-d6) delta (ppm): 11.44 (s, 1H), 10.32 (s, 1H), 8.24 (s, 1H), 8.12 (d, J = 2.24 Hz, 1H), 7.13 (d, J = 8.64 Hz, 1H), 4.29 (q, J = 7.04 Hz, 2H), 2.65 (s, 3H), 1.3 (t, J = 7.08 Hz, 3H). MS (ESI): m/z calc. for C14H13NO4S+: 291.0; found: 292.0 [M+H]+.
  • 3
  • [ 161797-99-5 ]
  • [ 68-12-2 ]
  • [ 161798-01-2 ]
YieldReaction ConditionsOperation in experiment
96.6% (1) A 2000 ml reaction flask was charged with 600 ml of tetrahydrofuran and 70 g of ethyl 2- (4-hydroxyphenyl) -4-methylthiazole-5-carboxylate,Then pass into the nitrogen protection,Cooling to -10 ,Slowly dropping 1mol / L n-butyl lithium n-hexane solution 550ml,Dropping is completed, the temperature was controlled at -10 for 12 minutes,Then 23.0 g of N, N-dimethylformamide was added,Stir for 30 minutes; (2) temperature control below 10 added glacial acetic acid 50g,Stir for 10 minutes,The temperature of the water bath was controlled at 40 ° C. The reaction mixture was concentrated to dryness under reduced pressure,Then 1000ml of purified water was added thereto,Add sodium bicarbonate 95g,Stir for 30 minutes,To the reaction mixture, 1200 ml of ethyl acetate was added for extraction twice,The combined organic layers,Temperature control 50 ° C water bath temperature and concentrated organic solvent until no distillate flow out,210 ml of isopropanol was added thereto and heated to dissolve and then cooled to 0 ° C.,Continue stirring 30 minutes suction filtration,With 20ml isopropyl alcohol washing cake, temperature 50-60 drying,The pale yellow solid 74.8g, purity of 99.81percent, the yield of 96.6percent.
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