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[ CAS No. 915095-87-3 ] {[proInfo.proName]}

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Chemical Structure| 915095-87-3
Chemical Structure| 915095-87-3
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Product Details of [ 915095-87-3 ]

CAS No. :915095-87-3 MDL No. :MFCD22665921
Formula : C17H14ClIO3 Boiling Point : -
Linear Structure Formula :- InChI Key :WBBJCIOCSVFCNI-AWEZNQCLSA-N
M.W : 428.65 Pubchem ID :59423635
Synonyms :

Calculated chemistry of [ 915095-87-3 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.24
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 93.93
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.22
Log Po/w (XLOGP3) : 4.56
Log Po/w (WLOGP) : 4.34
Log Po/w (MLOGP) : 3.31
Log Po/w (SILICOS-IT) : 5.33
Consensus Log Po/w : 4.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.51
Solubility : 0.00132 mg/ml ; 0.00000309 mol/l
Class : Moderately soluble
Log S (Ali) : -5.03
Solubility : 0.00401 mg/ml ; 0.00000935 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.68
Solubility : 0.0000887 mg/ml ; 0.000000207 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.06

Safety of [ 915095-87-3 ]

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

Application In Synthesis of [ 915095-87-3 ]

* 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.

  • Upstream synthesis route of [ 915095-87-3 ]
  • Downstream synthetic route of [ 915095-87-3 ]

[ 915095-87-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 915095-87-3 ]
  • [ 915095-94-2 ]
YieldReaction ConditionsOperation in experiment
90% With aluminum (III) chloride; sodium tetrahydroborate In tetrahydrofuran for 5 h; Reflux Equipped with a thermometer, a reflux condenser, a 500 mL three-necked flask with a drying tube was added VI (50g, 116.5mmol), THF (350mL), stirring at room temperature was added NaBH4(22.0g, 582.5mmol), was added portionwise AlCl3(39g, 291.5mmol), with vigorous bubbling system, the addition was complete the reaction was heated at reflux for 5 h, TLC detection starting material the reaction was complete, the reaction was stopped.A system was cooled to room temperature and slowly poured into 200mL ice water + 75mL 2MHCl stirred vigorously for 0.5h, allowed to stand separated and the aqueous phase was extracted with ethyl acetate (100mL × 3). The combined organic phases were washed with sodium bicarbonate solution until neutral, saturated sodium chloride (200 mL) washed, dried and concentrated to give the crude product as a pale yellow solid, water was added 50mL + 10mL of ethanol as a white solid crystallized to give 26.6g IV of them, in 90percent yield.
85% With potassium borohydride; trifluoroacetic acid In tetrahydrofuran at 0 - 20℃; for 0.5 h; A three-necked flask was charged with 4b (42.86 g, 100 mmol)And tetrahydrofuran (342 mL),After stirring, potassium borohydride (10.79 g, 200 mmol) was added,Cooling to 0 ~ 5 ,Trifluoroacetic acid (11.40 g, 100 mmol) was added in portions,Add slowly after the rise to room temperature for 30 minutes,Reheat the reaction overnight.The reaction was quenched by cooling to room temperature and 0.5 mol / L dilute hydrochloric acid (214 mL)The aqueous phase was extracted with ethyl acetate (214 mL) and extracted twice. The organic phase was washed with saturated brine (214 mL) twice,Sodium sulfate,After concentration, the compound 5b (35.25 g, 85percent) was recrystallized from ethanol.The reaction solvent tetrahydrofuran in Example 6 can be replaced by methylene chloride, 1,2_dichloroethane, toluene or 2-methyltetrahydrofuran.
82.6% With 1,1,3,3-Tetramethyldisiloxane In toluene at 18 - 26℃; for 2.5 h; Example 3: Synthesis of the iodide V.1To a solution of ketone VII.1 (217,4kg) and aluminium chloride (AICI3; 81 ,5kg) in toluene (366,8kg) is added 1 ,1 ,3,3-tetramethyldisiloxane (TMDS, 82,5kg) within 1 hr 30 min (temperature: 18-26°C). After completion of the addition, the mixture is stirred for additional 1 hr at a temperature of 24°C. Then the conversion is determined via HPLC analysis. Subsequently the reaction mixture is treated with acetone (15,0kg), stirred for 1 hr 5 min at 27°C temperature and the residual TMDS content is analyzed via GC. Then a mixture of water (573kg) and concentrated HCI (34kg) is added to the reaction mixture at a temperature of 20 to 51 °C (aqueous quench). The reaction mixture is stirred for 30 min (temperature: 51 °C). The stirrer is switched off and the mixture is left stand for 20 min (temperature: 52°C). The phases are separated and solvent is distilled off from the organic phase at 53-73°C temperature under reduced pressure. Toluene (52,8kg) and ethanol (435,7kg) are added to the residue at 61 to 70°C temperature. The reaction mixture is cooled to 36°Ctemperature and seeding crystals (0,25kg) are added. Stirring is continued at this temperature for 35 min. Then the mixture is cooled to 0 to 5°C and stirred for additional 30 min. The product is collected on a centrifuge, washed with ethanol (157kg) and dried at 15 to 37°C under reduced pressure. 181 kg (82,6percent) of product are obtained as colourless solid. The identity of the product is determined via the HPLC retention time.
82.6% With aluminum (III) chloride; 1,1,3,3-Tetramethyldisiloxane In toluene at 18 - 26℃; for 2.5 h; To a solution of ketone VII.1 (217.4 kg) and aluminium chloride (AlCl3; 81.5 kg) in toluene (366.8 kg) is added 1,1,3,3-tetramethyldisiloxane (TMDS, 82.5 kg) within 1 hr 30 min (temperature: 18-26° C.). After completion of the addition, the mixture is stirred for additional 1 hr at a temperature of 24° C. Then the conversion is determined via HPLC analysis. Subsequently the reaction mixture is treated with acetone (15.0 kg), stirred for 1 hr 5 min at 27° C. temperature and the residual TMDS content is analyzed via GC. Then a mixture of water (573 kg) and concentrated HCl (34 kg) is added to the reaction mixture at a temperature of 20 to 51° C. (aqueous quench). The reaction mixture is stirred for 30 min (temperature: 51° C.). The stirrer is switched off and the mixture is left stand for 20 min (temperature: 52° C.). The phases are separated and solvent is distilled off from the organic phase at 53-73° C. temperature under reduced pressure. Toluene (52.8 kg) and ethanol (435.7 kg) are added to the residue at 61 to 70° C. temperature. The reaction mixture is cooled to 36° C. temperature and seeding crystals (0.25 kg) are added. Stirring is continued at this temperature for 35 min. Then the mixture is cooled to 0 to 5° C. and stirred for additional 30 min. The product is collected on a centrifuge, washed with ethanol (157 kg) and dried at 15 to 37° C. under reduced pressure. 181 kg (82.6percent) of product are obtained as colourless solid. The identity of the product is determined via the HPLC retention time.
82.6%
Stage #1: With aluminum (III) chloride; 1,1,3,3-Tetramethyldisiloxane In toluene at 18 - 26℃; for 2.5 h; Industry scale
Stage #2: With hydrogenchloride In water; acetone at 20 - 51℃; Industry scale
To a solution of ketone VII.1 (217.4 kg) and aluminium chloride (AlCl3; 81.5 kg) in toluene (366.8 kg) is added 1,1,3,3-tetramethyldisiloxane (TMDS, 82.5 kg) within 1 hr 30 min (temperature: 18-26° C.). After completion of the addition, the mixture is stirred for additional 1 hr at a temperature of 24° C. Then the conversion is determined via HPLC analysis. Subsequently the reaction mixture is treated with acetone (15.0 kg), stirred for 1 hr 5 min at 27° C. temperature and the residual TMDS content is analyzed via GC. Then a mixture of water (573 kg) and concentrated HCl (34 kg) is added to the reaction mixture at a temperature of 20 to 51° C. (aqueous quench). The reaction mixture is stirred for 30 min (temperature: 51° C.). The stirrer is switched off and the mixture is left stand for 20 min (temperature: 52° C.). The phases are separated and solvent is distilled off from the organic phase at 53-73° C. temperature under reduced pressure. Toluene (52.8 kg) and ethanol (435.7 kg) are added to the residue at 61 to 70° C. temperature. The reaction mixture is cooled to 36° C. temperature and seeding crystals (0.25 kg) are added. Stirring is continued at this temperature for 35 min. Then the mixture is cooled to 0 to 5° C. and stirred for additional 30 min. The product is collected on a centrifuge, washed with ethanol (157 kg) and dried at 15 to 37° C. under reduced pressure. 181 kg (82.6percent) of product are obtained as colourless solid. The identity of the product is determined via the HPLC retention time.
76.2% With triethylsilane; boron trifluoride diethyl etherate In dichloromethane; acetonitrile at 5 - 10℃; In 135 ml of a mixed solvent of acetonitrile / dichloromethane (volume ratio of 2:1), (5) _5_iodo_2_chloro_4' - (fourHydrogen-3-furanyloxybenzophenone (Va-2) (14.0 g, 0.033 mol), cooled to 5-10 ° C, added triethylsilane (13.0 ml, 0.082 mol), then added trifluoro Boron ether (6.2 ml, 0.049 mol) was added, and after the completion of the dropwise addition, the ice bath was removed, and the mixture was allowed to react to room temperature overnight. The reaction was monitored by TLC. The reaction mixture was taken to dryness with saturated sodium bicarbonate, and ethyl acetate was evaporated. The organic phase was washed twice with saturated sodium chloride and dried over anhydrous sodium sulfate. Filter with suction and spin dry to give an oil. After column chromatography, 10.3 g (76.2percent) of an oil was obtained.

Reference: [1] Organic Letters, 2014, vol. 16, # 16, p. 4090 - 4093
[2] Patent: CN105399735, 2016, A, . Location in patent: Paragraph 0043; 0044; 0045
[3] Patent: CN106905305, 2017, A, . Location in patent: Paragraph 0060; 0061; 0062; 0063
[4] Patent: WO2011/39107, 2011, A1, . Location in patent: Page/Page column 20
[5] Patent: US2011/237789, 2011, A1, . Location in patent: Page/Page column 11
[6] Patent: US2011/237526, 2011, A1, . Location in patent: Page/Page column 7
[7] Patent: CN108218928, 2018, A, . Location in patent: Paragraph 0202; 0203; 0204
[8] Patent: US2006/258749, 2006, A1, . Location in patent: Page/Page column 25
[9] Patent: US2006/258749, 2006, A1, . Location in patent: Page/Page column 25
  • 2
  • [ 915095-86-2 ]
  • [ 86087-23-2 ]
  • [ 915095-87-3 ]
YieldReaction ConditionsOperation in experiment
91.8% With potassium <i>tert</i>-butylate In tetrahydrofuran at 16 - 25℃; for 3 h; Example 2: Synthesis of the ketone VII.1To a solution of the fluoride VIII.1 (208kg), tetrahydrofuran (407kg) and (S)-3- hydroxytetrahydrofuran (56kg) is added potassium-terf-butanolate solution (20percent) in tetrahydrofuran (388kg) within 3 hrs at 16 to 25°C temperature. After completion of the addition, the mixture is stirred for 60min at 20°C temperature. Then the conversion is determined via HPLC analysis. Water (355kg) is added within 20 min at a temperature of 21 °C (aqueous quench). The reaction mixture is stirred for 30 min (temperature: 20°C). The stirrer is switched off and the mixture is left stand for 60 min (temperature: 20°C). The phases are separated and solvent is distilled off from the organic phase at 19 to 45°C temperature under reduced pressure. 2- Propanol (703kg) is added to the residue at 40 to 46°C temperature and solvent is distilled off at 41 to 50°C temperature under reduced pressure. 2-Propanol (162kg) is added to the residue at 47°C temperature and solvent is distilled off at 40 to 47°C temperature under reduced pressure. Then the mixture is cooled to 0°C within 1 hr 55 min. The product is collected on a centrifuge, washed with a mixture of 2- propanol (158kg) and subsequently with terf.-butylmethylether (88kg) and dried at 19 to 43°C under reduced pressure. 227kg (91 ,8percent) of product are obtained as colourless solid. The identity of the product is determined via infrared spectrometry.
91.8%
Stage #1: With potassium <i>tert</i>-butylate In tetrahydrofuran at 16 - 25℃; for 4 h;
Stage #2: at 20 - 21℃; for 1.83333 h;
To a solution of the fluoride VIII.1 (208 kg), tetrahydrofuran (407 kg) and (S)-3-hydroxytetrahydrofuran (56 kg) is added potassium-tert-butanolate solution (20percent) in tetrahydrofuran (388 kg) within 3 hrs at 16 to 25° C. temperature. After completion of the addition, the mixture is stirred for 60 min at 20° C. temperature. Then the conversion is determined via HPLC analysis. Water (355 kg) is added within 20 min at a temperature of 21° C. (aqueous quench). The reaction mixture is stirred for 30 min (temperature: 20° C.). The stirrer is switched off and the mixture is left stand for 60 min (temperature: 20° C.). The phases are separated and solvent is distilled off from the organic phase at 19 to 45° C. temperature under reduced pressure. 2-Propanol (703 kg) is added to the residue at 40 to 46° C. temperature and solvent is distilled off at 41 to 50° C. temperature under reduced pressure. 2-Propanol (162 kg) is added to the residue at 47° C. temperature and solvent is distilled off at 40 to 47° C. temperature under reduced pressure. Then the mixture is cooled to 0° C. within 1 hr 55 min. The product is collected on a centrifuge, washed with a mixture of 2-propanol (158 kg) and subsequently with tert.-butylmethylether (88 kg) and dried at 19 to 43° C. under reduced pressure. 227 kg (91.8percent) of product are obtained as colourless solid. The identity of the product is determined via infrared spectrometry.
91.8% With potassium <i>tert</i>-butylate In tetrahydrofuran at 16 - 25℃; for 4 h; Industry scale To a solution of the fluoride VIII.1 (208 kg), tetrahydrofuran (407 kg) and (S)-3-hydroxytetrahydrofuran (56 kg) is added potassium-tert-butanolate solution (20percent) in tetrahydrofuran (388 kg) within 3 hrs at 16 to 25° C. temperature. After completion of the addition, the mixture is stirred for 60 min at 20° C. temperature. Then the conversion is determined via HPLC analysis. Water (355 kg) is added within 20 min at a temperature of 21° C. (aqueous quench). The reaction mixture is stirred for 30 min (temperature: 20° C.). The stirrer is switched off and the mixture is left stand for 60 min (temperature: 20° C.). The phases are separated and solvent is distilled off from the organic phase at 19 to 45° C. temperature under reduced pressure. 2-Propanol (703 kg) is added to the residue at 40 to 46° C. temperature and solvent is distilled off at 41 to 50° C. temperature under reduced pressure. 2-Propanol (162 kg) is added to the residue at 47° C. temperature and solvent is distilled off at 40 to 47° C. temperature under reduced pressure. Then the mixture is cooled to 0° C. within 1 hr 55 min. The product is collected on a centrifuge, washed with a mixture of 2-propanol (158 kg) and subsequently with tert.-butylmethylether (88 kg) and dried at 19 to 43° C. under reduced pressure. 227 kg (91.8percent) of product are obtained as colourless solid. The identity of the product is determined via infrared spectrometry.
75% With potassium <i>tert</i>-butylate In tetrahydrofuran at 20℃; Equipped with a thermometer, pressure-equalizing dropping funnel was added 500mL three bottles VII (84.2g, 234mmol), S -3-hydroxytetrahydrofuran (20.6g, 234mmol), was added THF100mL clear solution after stirring, potassium tert-butoxide (34.1 g, 234mmol) was dissolved 150mLTHF added to the system, stirred at room temperature overnight, TLC monitored the reaction was complete, the reaction was quenched with 230 mL of water, spin-out section THF, EA extracted three times, the combined organic phase was washed with water and saturated brine, dried and concentrated to give 120.5 g crude product, after using 170mL of isopropanol + 20mL water crystallized product 75g, purity 98.2percent, yield 75percent.
64.3% With potassium <i>tert</i>-butylate In tetrahydrofuran at 16 - 25℃; for 1 h; 5-Iodo-2-chloro-4'-fluorobenzophenone (V-2) (18.5 g, 0.051 mol) was dissolved in 50 ml of tetrahydrofuran solutionThen, (5)-3_light-based tetrahydrofuran (4.9 g, 0.056 mol) was added and stirred, and finally a solution of potassium t-butoxide (6.9 g, 0.061 mol) dissolved in 30 ml of tetrahydrofuran was added dropwise, and the temperature was controlled at 16-25 ° C. After the addition was completed, the reaction was stirred at 20 ° C for 1 hour, and the reaction was almost complete by TLC, and the purified water was slowly added and stirred for 30 min.The solution was separated and the organic phase was dried. After column chromatography, 14. lg (64.3percent) of solid was obtained.
90 g With potassium <i>tert</i>-butylate In tetrahydrofuran at 2 - 10℃; A mixture of formula 7a (100 g, 0.277 mole) and (S)-tetrahydrofuran-3-ol (27.4 g, 0.31 mole) in tetrahydrofuran (260 mL) was prepared. Potassium tert-butoxide (46.5 g, 0.414 mole) in tetrahydrofuran (405 mL) was added to this mixture solution slowly over a period of 90 minutes at 2-6 °C, maintaining the reaction mass at 7-10 °C to complete the reaction. Thereafter, precooled water (285 mL) was added to quench the reaction at 5-18 °C and the product was extracted twice with methyl tert- butyl ether (first with 285 mL, then with 145 mL) at 20-25 °C. Thereafter, the combined organic layers were washed with 10percent aqueous sodium chloride (250mL) solution and concentrated under reduced pressure. The obtained residue was crystallized in isopropyl acetate (150 mL) to result in formula 9a as solid (90 g).

Reference: [1] Patent: WO2011/39107, 2011, A1, . Location in patent: Page/Page column 19-20
[2] Patent: US2011/237789, 2011, A1, . Location in patent: Page/Page column 11
[3] Patent: US2011/237526, 2011, A1, . Location in patent: Page/Page column 7
[4] Organic Letters, 2014, vol. 16, # 16, p. 4090 - 4093
[5] Patent: CN105399735, 2016, A, . Location in patent: Paragraph 0040; 0041; 0042
[6] Patent: CN108218928, 2018, A, . Location in patent: Paragraph 0199; 0200; 0201
[7] Patent: US2006/258749, 2006, A1, . Location in patent: Page/Page column 22
[8] Patent: WO2015/101916, 2015, A1, . Location in patent: Page/Page column 19
  • 3
  • [ 1459754-40-5 ]
  • [ 219823-47-9 ]
  • [ 915095-87-3 ]
YieldReaction ConditionsOperation in experiment
87% With potassium carbonate; potassium iodide In acetonitrile at 50 - 55℃; A three-necked flask was charged with 2b (35.86 g, 100 mmol)R-3-p-toluenesulfonyloxy tetrahydrofuran 3b (26.65 g, 110 mmol)Potassium carbonate (27.64 g, 200 mmol),Potassium iodide (830 mg, 5 mmol) and acetonitrile (179 mL)Stir well after heating to 50 ~ 55 reaction overnight.The reaction was terminated by direct concentration to remove part of the acetonitrile,Water (179 mL) and dichloromethane (179 mL) were added,The aqueous phase was extracted again with dichloromethane (89 mL)The organic phase saturated brine was washed once (179 mL)Sodium sulfate,After concentration, compound 4b (37.29 g, 87percent) was recrystallized from a petroleum ether ethyl acetate mixed solvent.Potassium carbonate in Example 4 can be replaced with sodium carbonate, cesium carbonate, potassium tert-butoxide, triethylamine or diisopropylethylamine;The reaction solvent acetonitrile may be replaced by N, N-dimethylformamide, N, N-dimethylacetamide, tetrahydrofuran, 1,4-dioxane, toluene, isopropanol or acetone.
Reference: [1] Patent: CN106905305, 2017, A, . Location in patent: Paragraph 0052; 00053; 0054; 0055
  • 4
  • [ 19094-56-5 ]
  • [ 915095-87-3 ]
Reference: [1] Patent: WO2011/39107, 2011, A1,
[2] Patent: US2011/237789, 2011, A1,
[3] Patent: US2011/237526, 2011, A1,
[4] Organic Letters, 2014, vol. 16, # 16, p. 4090 - 4093
[5] Patent: WO2015/101916, 2015, A1,
[6] Patent: CN105399735, 2016, A,
[7] Patent: CN106905305, 2017, A,
[8] Patent: CN108218928, 2018, A,
  • 5
  • [ 462-06-6 ]
  • [ 915095-87-3 ]
Reference: [1] Patent: WO2011/39107, 2011, A1,
[2] Patent: US2011/237789, 2011, A1,
[3] Patent: US2011/237526, 2011, A1,
[4] Patent: CN108218928, 2018, A,
  • 6
  • [ 281652-58-2 ]
  • [ 915095-87-3 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 16, p. 4090 - 4093
[2] Patent: WO2015/101916, 2015, A1,
[3] Patent: CN105399735, 2016, A,
  • 7
  • [ 108-95-2 ]
  • [ 915095-87-3 ]
Reference: [1] Patent: CN106905305, 2017, A,
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Chemical Structure| 18916-17-1

[ 18916-17-1 ]

1-(4-(((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

Similarity: 0.54

Chemical Structure| 25694-72-8

[ 25694-72-8 ]

7-(((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one

Similarity: 0.54

Tetrahydrofurans

Chemical Structure| 915095-89-5

[ 915095-89-5 ]

(S)-3-(4-(5-Bromo-2-chlorobenzyl)phenoxy)tetrahydrofuran

Similarity: 0.66