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Chemical Structure| 444335-16-4
Chemical Structure| 444335-16-4
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Product Details of [ 444335-16-4 ]

CAS No. :444335-16-4 MDL No. :MFCD08166353
Formula : C10H9BrFNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :UGBKYDASQNOIHP-SSDOTTSWSA-N
M.W : 290.09 Pubchem ID :34177904
Synonyms :

Calculated chemistry of [ 444335-16-4 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.58
TPSA : 49.77 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 1.94
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.448 mg/ml ; 0.00155 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 1.5 mg/ml ; 0.00515 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.351 mg/ml ; 0.00121 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.71

Safety of [ 444335-16-4 ]

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 [ 444335-16-4 ]

* 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.

  • Upstream synthesis route of [ 444335-16-4 ]
  • Downstream synthetic route of [ 444335-16-4 ]

[ 444335-16-4 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 510729-01-8 ]
  • [ 60456-26-0 ]
  • [ 444335-16-4 ]
YieldReaction ConditionsOperation in experiment
87% With lithium tert-butoxide In tetrahydrofuran; methanol; N,N-dimethyl-formamide at 0 - 20℃; for 3 h; 119 g (367 mmol) of Compound XXIX was dissolved in 300 mL of tetrahydrofuran/150 mL of dimethylformamide, 38.19 g (477 mmol) of lithium-t butoxide was slowly added dropwise thereto at 0°C, the resulting solution was stirred for 10 minutes, 63 mL (440 mmol) of (R)-glycidyl butyrate and 21 mL (550 mmol) of methanol were added thereto, and the resultant solution was stirred at room temperature for 3 hours. Subsequently, pH of the reaction mixture was adjusted to approximately 6 using an aqueous ammonium chloride solution and then the reaction mixture was concentrated under reduced pressure. The concentrate was dissolved in 1000 mL of 80percent ethylacetate/hexane, was sequentially washed with water and an aqueous saturated sodium chloride solution (brine), and then dehydrated using anhydrous sodium sulfate, followed by concentration under reduced pressure and column chromatography, to obtain 93 g (320 mmol) of Compound B-I as a white solid (yield: 87percent). [0162] 1H NMR (600 MHz, CDCl3) δ 7.53 (m, 2H), 7.15 (dd, J1 = 9.0 Hz, J2 = 2.4 Hz, 1H), 4.77 (m, 1H), 4.00 (m, 3H), 3.77 (m, 1H), 2.10 (t, J = 6.0 Hz, 1H)
87%
Stage #1: With lithium tert-butoxide In tetrahydrofuran; N,N-dimethyl-formamide at 0℃;
Stage #2: at 20℃; for 3 h;
Preparation of Compound B-I 119 g (367 mmol) of Compound XXIX was dissolved in 300 mL of tetrahydrofuran/150 mL of dimethylformamide, 38.19 g (477 mmol) of lithium-t butoxide was slowly added dropwise thereto at 0° C., the resulting solution was stirred for 10 minutes, 63 mL (440 mmol) of (R)-glycidyl butyrate and 21 mL (550 mmol) of methanol were added thereto, and the resultant solution was stirred at room temperature for 3 hours. Subsequently, pH of the reaction mixture was adjusted to approximately 6 using an aqueous ammonium chloride solution and then the reaction mixture was concentrated under reduced pressure. The concentrate was dissolved in 1000 mL of 80percent ethylacetate/hexane, was sequentially washed with water and an aqueous saturated sodium chloride solution (brine), and then dehydrated using anhydrous sodium sulfate, followed by concentration under reduced pressure and column chromatography, to obtain 93 g (320 mmol) of Compound B-I as a white solid (yield: 87percent). [0174] 1H NMR (600 MHz, CDCl3) δ 7.53 (m, 2H), 7.15 (dd, J1=9.0 Hz, J2=2.4 Hz, 1H), 4.77 (m, 1H), 4.00 (m, 3H), 3.77 (m, 1H), 2.10 (t, J=6.0 Hz, 1H)
86.4%
Stage #1: With n-butyllithium In tetrahydrofuran; hexane; <i>tert</i>-butyl alcohol at 0℃; for 0.5 h;
Stage #2: at 0 - 20℃;
Butyl lithium (2.3M in n-hexanes, 118.3 ml, 0.272 mol, 1.06 eq) was added at -30° C. to anhydrous tert-butanol (25.0 g, 0.53 mol, 2.07 eq) in anhydrous THF (170 ml), under nitrogen.
The mixture was stirred for 30 min at -30° C., and was then allowed to warm slowly to 0° C. After 30 min at 0° C., the (4-bromo-3-fluoro-phenyl)-carbamic acid benzyl ester (83 g, 0.256 mol, 1 eq) was added portionwise, keeping the temperature cold, and the mixture was stirred for an additional 30 min at 0° C.
To this ice cold mixture, R(-)-glycidyl butyrate (39.7 ml, 0.288 mol, 1.12 eq) were added and the mixture allowed to come gradually to room temperature.
The mixture was extracted with saturated sodium chloride solution and the organic phase was dried over MgSO4, filtrated and evaporated.
The product was obtained after recrystallisation of the crude product with ethyl acetate, to give (64.1 g, 86.4percent).
80%
Stage #1: With lithium hexamethyldisilazane In tetrahydrofuran at -78℃; for 1.33333 h; Inert atmosphere
Stage #2: at -78℃; for 1 h; Inert atmosphere
General procedure: Compound 2 (2 mmol) was dissolved in anhydrous THF (10 mL) then cooled to -78 C under nitrogen followed by slow addition of 1M LHMDS in THF solution (1.7 mL, 1.7 mmol) over 20 min. The resulting mixture was subsequently stirred at -78° C for 1 h before (R)-(-)-glycidyl butyrate (0.24 g, 1.7 mmol) was added drop wise at -78° C and the mixture was stirred at this temperature for 1 h then allowed to gradually warm to room temperature under stirring for 12 hrs. The reaction was quenched with DDW (10 mL) followed by EtOAc (4 mL). Then the two layers were separated and the aqueous layer was extracted with EtOAc (3×10 mL). The combined organic extracts were washed with saturated aqueous sodium chloride (3×5 mL), dried over Na2SO4, filtered, and concentrated under vacuum.  The crude product was then dissolved in DCM (10 mL) and allowed to stand overnight to get a white precipitate which was filtered and washed with DCM.
65%
Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1 h;
Stage #2: at 20℃; for 24 h;
3.4.la (2.5 g, 7.7 mmol, 1.0 equiv) was dissolved in THE (20 mL) and cooled to -78°C. n-BuLi (2.5M in hexane) (0.59 g, 9.3 mmol, 1.2 equiv) was gradually added and the reaction mixture was stirred at -78 °C for 1 hour. (R)-oxiran-2-ylmethyl butyrate (1 .33 g, 9.3 mmol, 1.2 equiv) was added and the reaction mixture was stirred at room temperature for 24 hours. The reaction mixture was quenched with saturated aqueous ammonium chloride solution and extracted with EtOAc. The organic layer was washed with brine, dried over sodium sulfate and concentrated. The residue was purified by silica gel column chromatography (80-100 percent EtOAc in Hexane) to afford product 3.4.lb which was carry forwarded for next step. (1.46 g, 65percent yield). LCMS (mlz): 292.1 [M+H].
45.3%
Stage #1: With ammonium chloride; lithium hexamethyldisilazane In tetrahydrofuran at -78℃; for 1.25 h;
Stage #2: at 20℃; for 61 h;
(4)
Preparation of (R)-3-(4-bromo-3-fluorophenyl)-5-(hydroxylmethyl)oxazolidin -2-one
Benzyl 4-bromo-3-fluorophenylcarbamate (20 g, 61.7 mmol) was dissolved in 180 mL THF, cooled to -78°C, and LiHMDS (1.0M in THF, 62.4 mL, 62.4 mmol) was added dropwise within 45 min.
After continued to stir for 30 min, R-glycidyl butyrate (2.21 mL, 62.3 mmol) was added dropwise.
After continued to react for 1 h at low temperature, it was warmed to room temperature and reacted for 60 h.
The reaction was quenched with saturated ammonium chloride.
Water was added, and extracted with ethyl acetate.
The organic phase was dried, concentrated, and then separated by a silica gel column (petroleum ether : ethyl acetate =2: 1) to obtain 8.1 g of (R)-3-(4-bromo-3-fluorophenyl)-5-(hydroxylmethyl)oxazolidin-2-one, at a yield of 45.3 percent.
45.3%
Stage #1: With lithium hexamethyldisilazane In tetrahydrofuran at -78℃; for 1.25 h;
Stage #2: at -78 - 20℃; for 61 h;
Benzyl 4-bromo-3-fluorophenylcarbamate (20 g, 61.7 mmol) was dissolved in 180 mL THF, cooled to -78° C., and LiHMDS (1.0M in THY, 62.4 mL, 62.4 mmol) was added dropwise within 45 min.
After continued to stir for 30 min, R-glycidyl butyrate (2.21 mL, 62.3 mmol) was added dropwise.
After continued to react for 1 h at low temperature, it was warmed to room temperature and reacted for 60 h.
The reaction was quenched with saturated ammonium chloride.
Water was added, and extracted with ethyl acetate.
The organic phase was dried, concentrated, and then separated by a silica gel column (petroleum ether:ethyl acetate=2:1) to obtain 8.1 g of (R)-3-(4-bromo-3-fluorophenyl)-5-(hydroxylmethyl)oxazolidin-2-one, at a yield of 45.3percent.

Reference: [1] Patent: EP2692727, 2014, A2, . Location in patent: Paragraph 0161-0162
[2] Patent: US2014/179691, 2014, A1, . Location in patent: Paragraph 0172-0174
[3] Patent: US9133213, 2015, B2, . Location in patent: Page/Page column 28; 29
[4] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 23, p. 5310 - 5321
[5] Patent: WO2015/66413, 2015, A1, . Location in patent: Page/Page column 141; 142
[6] Patent: EP2762480, 2014, A1, . Location in patent: Paragraph 0090; 0091
[7] Patent: US2014/243288, 2014, A1, . Location in patent: Paragraph 0172; 0173
[8] Patent: WO2017/66964, 2017, A1, . Location in patent: Page/Page column 37
  • 2
  • [ 149524-42-5 ]
  • [ 444335-16-4 ]
YieldReaction ConditionsOperation in experiment
92% With silver trifluoroacetate; bromine chloride In acetonitrile at 20℃; for 24 h; Will be 30 grams(R) -3- (3-fluorophenyl) -2-oxo-5-oxazolidinylmethanolDissolved in 300 ml of acetonitrile,And will be 46 gramsSilver trifluoroacetate(CF3COOAg) and 30.5 g of BrCl were added to the solution,After stirring at room temperature for 1 day, water was added to the solution and extracted with ethyl acetate. The resulting organic layer was separated and washed with brine and dehydrated. The residue was then filtered, concentrated in vacuo and dried, yielding 37.8 g of the title compound in 92percent yield.
Reference: [1] Patent: CN106146559, 2016, A, . Location in patent: Paragraph 0044; 0046
[2] Patent: WO2009/120789, 2009, A1, . Location in patent: Page/Page column 58
  • 3
  • [ 60827-45-4 ]
  • [ 288570-67-2 ]
  • [ 444335-16-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 23, p. 4213 - 4216
[2] Patent: US2003/13737, 2003, A1,
  • 4
  • [ 656-65-5 ]
  • [ 444335-16-4 ]
Reference: [1] Patent: EP2692727, 2014, A2,
[2] Patent: US2014/179691, 2014, A1,
[3] Patent: WO2015/66413, 2015, A1,
[4] Patent: US9133213, 2015, B2,
[5] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 23, p. 5310 - 5321
  • 5
  • [ 149524-47-0 ]
  • [ 444335-16-4 ]
Reference: [1] Patent: CN106146559, 2016, A,
  • 6
  • [ 372-19-0 ]
  • [ 444335-16-4 ]
Reference: [1] Patent: CN106146559, 2016, A,
  • 7
  • [ 1056039-83-8 ]
  • [ 444335-16-4 ]
  • [ 856866-72-3 ]
YieldReaction ConditionsOperation in experiment
84% With palladium diacetate; potassium carbonate; triphenylphosphine In 1,4-dioxane at 20℃; Reflux; Inert atmosphere Under stirring, 1,4-dioxane (400 ml), 5-bromo-2-(2-methyl-2H-tetrazol-5-yl)pyridine (20.0 g, 83.3 mmol, 1.0 equiv), bis(pinacolato)diboron (25.3 g, 100 mmol, 1.2 equivalents), potassium acetate (20.4 g, 208 mmol, 2.5 eq) and bis(triphenylphosphine)palladium dichloride (1.17 g, 1.4 mmol, 0.015 eq) was added in sequence to the reaction vessel. The solution was warmed to reflux under nitrogen and TLC followed 5-bromo-2-(2-methyl-2H-tetrazol-5-yl)pyridine for complete reaction. After the reaction is completed, it is cooled to below 20 °C. (5R)-3-(4-bromo-3-fluorophenyl)-5-hydroxymethyl oxazolidin-2-one (21.7 g, 75.0 mmol, 0.9 eq.), potassium carbonate (34.5 g, 250 mmol, 3.0 equiv), palladium acetate (0.14 g, 0.62 mmol, 0.0075 equiv) and triphenylphosphine (0.65 g, 2.5 mmol, 0.03 equiv) was added in sequence to the reaction vessel and nitrogen protected. Warming to reflux, TLC tracks 2-(2-methyl-2H-tetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3-dioxoboran-2-yl)pyridine until reaction is complete. After the reaction was completed, it was cooled to room temperature and stirred for 16 hours. It was filtered under reduced pressure and the cake was rinsed with water (200 ml) and methanol (200 ml). The filter cake was collected and air dried at 80° C. to give 25.8 g (compound I) as an off-white powder in a yield of 84percent.
78% With tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate; tricyclohexylphosphine In 1,4-dioxane; water for 4 h; Inert atmosphere; Reflux At room temperature, 1.0 g of the compound of formula I, 1.2 g of the compound of formula II, 0.8 g of potassium carbonate, 60 mgTricyclohexylphosphine and 72 mg of tris (dibenzylideneacetone) dipalladium (Pd2 (dba) 3) catalyst were added followed by 4 mL of water and 15 mL1,4-dioxane, after a vacuum and nitrogen replacement after heating to reflux, insulation in the reflux state SUZUKI coupling anti-When the SUZUKI coupling reaction was complete (about 4 hours), the reaction was terminated, and the reaction solution was filtered while hot with diatomaceous earth so that the collectedCrystallization of the filtrate naturally cool, l. 0g obtained tidiazolamide crystals (off-white solid), HPLC purity of 99.5percent, the molar yield of 78percent.
63.7% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In water; toluene for 12 h; Reflux; Inert atmosphere In 3000 ml of the four port in the round-bottom flask, is provided with the mechanical stirring, reflux condensation tube, thermometer, under the protection of argon is added to the round-bottom flask 1500 ml toluene, 100g (5R) - 3 - (4-bromo-3-fluoro-phenyl) - 5-hydroxy methyl oxazolidine-2-one, 105g2 - (2-methyl -2H-tetrazol-5-yl) pyridine-5-boronic acid frequency ester, 28g two chlorine pairs (triphenyl phosphine) palladium, opening stirring to the solid dissolved, add prepared 140g the potassium carbonate solution dissolving a small amount of water, heating to reflux, the reaction stirred 12 hours, cooling to room temperature. Filtering, the filter cake is washed with water after washing with ethanol mixed solution of methanol used for washing. The filter cake vacuum 45 °C drying 48 hours, shall be 81.3g product. Yield: 63.7percent.
Reference: [1] Patent: CN107382995, 2017, A, . Location in patent: Paragraph 0007; 0014; 0015; 0016; 0117; 0018; 0019-0022
[2] Patent: CN106146485, 2016, A, . Location in patent: Paragraph 0040; 0041; 0042
[3] Patent: CN105418681, 2016, A, . Location in patent: Paragraph 0048; 0049
[4] RSC Advances, 2016, vol. 6, # 63, p. 58088 - 58098
  • 8
  • [ 444335-16-4 ]
  • [ 380380-64-3 ]
  • [ 856866-72-3 ]
YieldReaction ConditionsOperation in experiment
83%
Stage #1: With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; bis(pinacol)diborane In dimethyl sulfoxide at 80℃; for 14 h; Inert atmosphere
Stage #2: With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; caesium carbonate In 1,4-dioxane; water at 70℃; for 3 h; Inert atmosphere
DMSO (100 ml) was added to a 250 ml reaction flask,(5R) -3- (4-bromo-3-fluorophenyl) -5-hydroxymethyloxazolidin-2-one(10 g, 34.5 mmol), pinacolate (17.52 g, 69 mmol),[1,1'-bis (diphenylphosphino) ferrocene] dichloropalladium dichloromethane complex (1.41 g, 1.73 mmol)And potassium acetate (13.5 g, 138 mmol), and the temperature was raised to 80 ° C under a nitrogen atmosphere,For 14 hours. The heating was stopped, the solution was cooled to room temperature, and extracted with water / ethyl acetate 3 times. The organic layers were combined and the organic layer was washed with saturated waterBrine, dried over anhydrous sodium sulfate and concentrated by suction filtration. The concentrated product of the above step was added to a 250 ml reaction flask,1,4-dioxane (100 ml) was added,5-bromo-2- (2-methyl-2H-tetrazol-5-yl) pyridine(8.28 g, 34.5 mmol),[1,1'-bis (diphenylphosphino) ferrocene] dichloropalladium dichloromethane complex (0.56 g, 0.69 mmol)And cesium carbonate aqueous solution (50 ml, containing 33.72 g of cesium carbonate, 103.5 mmol),Under nitrogen protection,The temperature was raised to 70 ° C,The reaction was carried out for 3 hours,Dichloromethane was added for extraction.The separated organic phase was washed with saturated brine,Anhydrous sodium sulfate dehydration,filter,Concentrated in vacuo and purified by column chromatography,10.6 g of a solid was obtained,The yield was 83.0percentHPLC purity was 98.34percent (area normalization method).
Reference: [1] Patent: CN105418678, 2016, A, . Location in patent: Paragraph 0070; 0071; 0072; 0073; 0074; 0075
  • 9
  • [ 444335-16-4 ]
  • [ 856866-72-3 ]
Reference: [1] Patent: CN107827927, 2018, A,
[2] Patent: CN107827927, 2018, A,
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