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[ CAS No. 891270-35-2 ] {[proInfo.proName]}

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Chemical Structure| 891270-35-2
Chemical Structure| 891270-35-2
Structure of 891270-35-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 891270-35-2 ]

CAS No. :891270-35-2 MDL No. :MFCD06739055
Formula : C9H9BN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XTVMZKCCFLOJBL-UHFFFAOYSA-N
M.W : 187.99 Pubchem ID :16640552
Synonyms :

Calculated chemistry of [ 891270-35-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.39
TPSA : 58.28 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.8
Log Po/w (WLOGP) : -0.45
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : -1.11
Consensus Log Po/w : -0.15

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.96
Solubility : 2.07 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (Ali) : -1.61
Solubility : 4.67 mg/ml ; 0.0248 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.82
Solubility : 2.85 mg/ml ; 0.0152 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 891270-35-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338 UN#:1759
Hazard Statements:H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 891270-35-2 ]

* 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 [ 891270-35-2 ]

[ 891270-35-2 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 121-43-7 ]
  • [ 891270-35-2 ]
YieldReaction ConditionsOperation in experiment
37% 1) Synthesis of 4-pyrazol-1-yl-phenylboronic acid Under a nitrogen stream, to a solution of 1-(4-bromophenyl)-1H-pyrazole (995 mg, 4.46 mmol) in anhydrous THF (12 ml), a hexane solution of n-butyllithium (1.6 M, 2.79 ml, 4.46 mmol) was added dropwise at -78C. After stirring at the temperature for 1 hour, this solution was added dropwise at -78C to a solution of trimethyl borate (1.07 ml, 9. 37 mmol) in anhydrous THF (8 ml). After stirring at the same temperature for 1 hour, the reaction mixture was stirred at room temperature for one day and a night. After addition of saturated aqueous ammonium chloride, the reaction mixture was extracted with ethyl acetate. The organic layer was washed with saturated aqueous sodium chloride and dried over magnesium sulfate. After filtration, the solvent was concentrated under reduced pressure. The resulting residue was purified by flash column chromatography (developing solution = methylene chloride:methanol (50:1)) to give the titled compound (314 mg, 37%). 1H-NMR (CDCl3) delta: 6.45-6.50 (1H, m), 7.52-7.64 (4H, m), 7.72 (1H, d, J=1.5Hz), 7.89 (1H d, J=2.3Hz) MS (ESI+): 189 [M+1]+
  • 2
  • [ 891270-35-2 ]
  • [ 941581-06-2 ]
  • [ 1000381-60-1 ]
YieldReaction ConditionsOperation in experiment
With potassium phosphate;tris-(dibenzylideneacetone)dipalladium(0); tricyclohexylphosphine; In 1,4-dioxane; water; at 100℃; for 18h; Step 3a: Benzhydrylidene-[4-methyl-5-(4-pyrazol-l-yl-phenyl)-thiazol-2-yl]-amine; l-(4-Phenyl boronic acid)-lH-pyrazole (preparation described below) (275 mg, 1.44 mmol,), benzhydrylidene-(5-bromo-4-methyl-thaizol-2-yl)-amine (Intermediate Al step 2) (468 mg, 1.31 mmol), Pd2(dba)3 (12 mg, 0.013 mmol), and PCy3 (87 mg, 0.31 mmol) are stirred under argon, in a solution of dioxane (4 ml) and aqueous potassium phosphate (1.76 ml, 2.23 mmol). The mixture is heated at 1000C for 18 h. The excess solvent is removed in vacuo and <n="10"/>the residue pre-absorbed onto silica. Purification by chromatography on silica eluting with gradient mixtures 10%-30% ethyl acetate in iso-hexane affords the title compound.
  • 3
  • 1-(4-iodophenyl)-1H-pyrazole [ No CAS ]
  • [ 150-46-9 ]
  • [ 891270-35-2 ]
YieldReaction ConditionsOperation in experiment
Preparation of l-(4-phenyl boronic acid)-lH-pyrazole:; l-(4-Iodophenyl)-lH-pyrazole (7.71 g, 28.5 mmol) is dissolved in THF (100 ml), under inert conditions. Triethyl boronate (4.9 ml, 29.07 mmol) is added and the mixture cooled to -78C. ?-Butyl lithium is added slowly maintaining the temperature at -78C. The mixture is allowed to warm to room temperature over 18 h. 5M Hydrochloric acid (30 ml) is added, the mixture stirred for 1 h and extracted with ethyl acetate (2 x 200 ml). The combined organics are washed with brine (250 ml), 10% sodium thiosulfate solution (250 ml) and 6M sodium hydroxide solution (250 ml). The product is precipitated from the basic solution on addition of 5M hydrochloric acid. The solid is filtered and dried in vacuo. [MH+ 189.06]
  • 4
  • [ 891270-35-2 ]
  • [ 1022981-72-1 ]
  • [ 1022981-43-6 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate;bis-triphenylphosphine-palladium(II) chloride; In water; N,N-dimethyl-formamide; at 120℃; for 0.333333h;Microwave; 4-(3-Bromo-imidazo[l,2-b]pyridazin-6-ylamino)-cyclohexanol (150mg; 0.463 mmol) (Ex.1.1 Step 3) is dissolved in DMF (3 ml) and treated at RT with [4-(lH-pyrazol-l-yl)phenyl] boronic acid (137 mg; 0.649 mmol), potassium carbonate (IM soln. in H2O; 2.1 ml) and bis(triphenylphosphine) palladium(II)dichloride (16.6 mg; 0.023 mmol) under an atmosphere of argon. The dark yellow reaction mixture is stirred at 1200C for 20 min at 300W in an EPO <DP n="53"/>EmryOptimizer microwave oven. The dark brown suspension is freed from solvent under reduced pressure and purified by chromatography (40 g Redisep, ISCO Sg-IOO; eluting with CH2CI2/CH3OH 95:5), followed by recrystallization from EtOAc, to obtain the title compound as white crystals; [M+H]+ 375.
  • 5
  • [ 891270-35-2 ]
  • 3-(4-bromo-2-fluorophenyl)-4-[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-4H-1,2,4-triazole [ No CAS ]
  • 4-[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-3-[3-fluoro-4'-(1H-pyrazol-1-yl)-4-biphenylyl]-4H-1,2,4-triazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% With potassium carbonate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In 1,4-dioxane; water; at 100℃; for 2h;Inert atmosphere; Example 864-[(35)-l-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-3-[3-fluoro-4'-(lH-pyrazol-l-yl)- 4-biphenylyl]-4H- 1 ,2,4-triazolA mixture of 3-(4-bromo-2-fluorophenyl)-4-[(35)-l-(cyclopropylcarbonyl)-3- pyrrolidinyl]methyl}-4H-l,2,4-triazole (100 mg, 0.254 mmol), [4-(lH-pyrazol-l- yl)phenyl]boronic acid (50 mg, 0.266 mmol), and PdCl2(dppf) (20 mg, 0.024 mmol) in 1,4- dioxane (2 mL) and 2 M aq. K2CO3 (1 mL) was purged with nitrogen and stirred at 100 C for 2 h. The reaction mixture was cooled to room temperature and the 1,4-dioxane layer was diluted with CH2CI2, washed with water, dried over Na2S04, filtered, and concentrated in vacuo. Purification of the residue by reverse phase HPLC (10-80% CH3CN/water with 0.1% NH4OH) afforded the title compound (70 mg, 60%) as a solid. MS(ES)+ m/e 457.3 [M+H]+.
  • 6
  • [ 891270-35-2 ]
  • [ 1394373-61-5 ]
  • [ 1394373-82-0 ]
YieldReaction ConditionsOperation in experiment
With lithium hydroxide;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In 1,4-dioxane; water; at 90℃; for 2h;Inert atmosphere; EXAMPLE 163 (3R aR,6R,6aR)-6-f[6-chloro-5 4~f4^w^yl]oxy1-2,3 ,3a,5,6.6a-hexahydrofuro [3,2-b]furan-3-olStep A f3R aR,6R,6aRV6-r6-chloro-5-r4-f4-pyrazol-1-ylphenvnphenyll-1-(2- trimethylsiiyletnoxymethy^^^b1furan-3-ol. (4-pyrazol-1-ylphenyl)boronic acid (127 mg, 0.675 mmol), 1,1 - bis(diphenylphosphino)ferrocene-palladiiim(II)dichloride dichloromeihane complex (45.9 mg, 0.056 mmol), and LiOH (0.469 mL, 1.407 mmol) were added to a stirred mixture of intermediate 7 (328 mg, 0.563 mmol) in 1,4-dioxane (3 mL) and water (0.8 mL). The reaction mixture was placed under nitrogen before being heated 90 C. After 2 hours, the reaction mixture was cooled to room temperature before being partitioned between EtOAc (50 mL) and saturated aqueous ammonium chloride (50 mL). The aqueous layers were extracted with EtOAc (2 x 50 mL). The organic layers were combined, washed with brine (1 x 50 mL), dried over Na2S04, filtered, and evaporated under reduced pressure. Flash chromatography of the resulting residue utilizing a silica gel Biotage 25S column and employing a 0-80% EtOAc / hexane gradient afforded the desired compound as a light yellow solid. LC-MS: calculated for CssHbeClNsOsSi 645.22 observed m/e: 646.48 (M+H)+ (Rt 1.32 / 2 min).
  • 7
  • [ 891270-35-2 ]
  • [ 1314883-33-4 ]
  • [ 1314882-75-1 ]
  • 8
  • [ 891270-35-2 ]
  • [ 1547235-24-4 ]
  • [ 1547235-84-6 ]
  • 9
  • [ 891270-35-2 ]
  • [ 1581258-29-8 ]
  • [ 1581258-01-6 ]
YieldReaction ConditionsOperation in experiment
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 150℃; for 1h;Microwave irradiation; Example 6: 6-(4-(1 H-pyrazol-1 -yl)phenyl)- V-(2-(2,2-dimethyl-4-phenyltetrahydro- 2H- ran-4-yl)ethyl)pyrazin-2-amine 2M K2C03 solution (aq, 104 muIota_, 28.7 mg, 0.208 mmol) was added to a solution of the compound of 11 (30 mg, 0.087 mmol), <strong>[891270-35-2]4-(pyrazol-1-yl)phenylboronic acid</strong> (C42)(Combi-blocks, CAS: 891270-35-2, CAT: BB5117-001) (32.6 mg, 0.173 mmol) and fefra/c/s(triphenylphosphine)palladium(0) (5 mg, 0.004 mmol) in dioxane (0.5 mL) and heated to 150C under microwave irradiation for 1 h. The solution was then concentrated and resuspended in methanol before being loaded onto a silica SCX cartridge. The cartridge was washed with methanol and the desired product was eluted upon addition of 2M NH3 in MeOH. Further purification by silica column chromatography (4g, Hexane: EtOAc 20%; stains - UV, vanillin (yellow)) fractions 4-6 resulted in isolation of the product as an orange/brown oil. The recovered material contained an impurity and was purified by silica column chromatography (DCM:MeOH 2%) fractions 20-31 indicated impure product (-20 mg). Reverse phase (C18 silica) was used to remove grease impurity (H20:MeOH - 50:50 - 30:70 - 0: 100% 80 mL flushes) fractions 21-38 were collected to give the desired product. 1H NMR (CDCI3, 500 MHz) delta 8.186 (s, 1 H, ArCH), 7.92-8.03 (m, 3H, ArCH), 7.71-7.81 (m, 3H, ArCH), 7.535 (s, 1 H, ArCH), 7.30-7.39 (m, 3H, ArCH), 7.20-7.28 (m, 2H, ArCH), 6.51-6.56 (m, 1 H, ArCH), 4.728 (s, 1 H, NH), 3.74-3.88 (m, 2H, OCH2), 3.26-3.38 (m, 1 H, CH2), 2.90-3.01 (m, 1 H, CH2), 2.41-2.51 (m, 1 H, CH2), 2.16-2.27 (m, 1 H, CH2), 1.95-2.05 (m, 1 H, CH2), 1.69-1.88 (m, 3H, CH2), 1.263 (s 3H, CH3), 0.714 (s 3H, CH3). LCMS m/z C28H31 N5O ES+ (RT: 6.20 min) 456.4 [MH+ + 2] (20%), 454.2 [MH+] (100%).
  • 10
  • [ 891270-35-2 ]
  • [ 875514-62-8 ]
  • [ 1611472-82-2 ]
YieldReaction ConditionsOperation in experiment
96% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In 1,4-dioxane; water; at 80℃; for 2h; Example 103 8-(4-(lH-Pyrazol-l-yl)phenyl)-l,6-na hthyridine-2-carboxamide To a suspension of 8-bromo-l,6-naphthyridine-2-carboxamide (0.04 g, 0.16 mmol) and 4-(lH- pyrazol-l-yl)phenylboronic acid (0.03 g, 0.16 mmol) and cesium carbonate (0.06 g, 0.18 mmol) in dioxane (5 ml) and water (0.5 ml) was added bis(diphenylphosphino)ferrocene- palladium(II)dichloride (0.01 g, 0.01 mmol). The mixture was stirred at 80C for 2 hours. Removal of the solvent by distillation and chromatography (silica gel, ethyl acetate / heptane = 50:50 to 100:0) and trituration with diethyl ether yielded the title compound as light green solid (0.05 g, 96%). MS: m/e = 316.4 [M+H]+.
  • 11
  • [ 891270-35-2 ]
  • [ 1616828-53-5 ]
  • [ 1616831-40-3 ]
YieldReaction ConditionsOperation in experiment
0.003 g Example 1418-Hydroxy-6-(4-pyrazol-1-yl-phenyl)-3H-quinazolin-4-oneA solution of cesium carbonate (0.10 g, 0.3 mmol) in water (0.25 ml) was added to a mixture ofbis(diphenylphosphino)feffocene palladium(II) (0.012 g, 15 jimol), 6-bromo-8-methoxyquinazolin-4(3H)-one (0.04 g, 0.15 mmol), and 4-( 1 H-pyrazol- 1 -yl)phenylboronic acid (0.04 g, 0.23 mmol) in dioxane (2.5 ml). The mixture was shaken in a sealed tube for 72 h at 100C and then concentrated. Acetic acid (0.4 ml), aqueous hydrobromic acid (48 %, 0.24 ml) and a solution of hydrobromic acid in acetic acid (33 %, 0.35 ml) were added to the residue. Themixture was shaken in a sealed tube at 150 C for 48 h. The mixture was concentrated and purified by chromatography (C18 reverse phase HPLC, acetonitrile / water (0.1 % formic acid) = 10:90 to 98:2) gave the title product (0.003 g). MS: mle = 305.1 [M+Hf?.
  • 12
  • [ 891270-35-2 ]
  • 5-(2-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile [ No CAS ]
  • 5-(2-(4-(1H-pyrazol-1-yl)phenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
With [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](3-chloropyridyl)palladium(ll) dichloride; caesium carbonate; In 1,4-dioxane; water; at 85℃; for 3h; To 5-(2- iodo-1-(phenylsulfonyl)-1 H-pyrrolo[2,3-b]pyridin-4-yl)-2-((tetrahydro-2H-pyran-4- yl)oxy)benzonitrile (100 mg, 0.171 mmol) in dioxane (2 ml_), (4-(1 H-pyrazol-1 - yl)phenyl)boronic acid (13 mg, 0.019 mmol), cesium carbonate (166 mg, 0.509 mmol) dissolved in water, and PEPPSI-iPr catalyst (139 mg, 0.204 mmol) were added. The reaction mixture was heated at 85 C for 3h. After cooling to room temperature, the reaction mixture was poured into water and extracted with ethyl acetate. The combined organic layers were washed with brine, dried, filtered and concentrated under reduced pressure. The residue was purified by flash column chromatography on silica gel to afford 5-(2-(4-(1 H-pyrazol-1 -yl)phenyl)-1-(phenylsulfonyl)-1 H-pyrrolo[2,3-b]pyridin-4-yl)- 2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile.
  • 13
  • [ 891270-35-2 ]
  • [ 1609191-10-7 ]
  • N-(1-(5-(4-(1H-pyrazol-1-yl)phenyl)-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl)thiazole-5-carboxamide [ No CAS ]
  • 14
  • [ 891270-35-2 ]
  • [ 1609191-08-3 ]
  • benzyl (S)-(1-(5-(4-(1H-pyrazol-1-yl)phenyl)-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl)carbamate [ No CAS ]
  • 15
  • [ 891270-35-2 ]
  • (S)-7-(5-(4-(1H-pyrazol-1-yl)phenyl)-1H-imidazol-2-yl)-7-amino-N-methylheptanamide [ No CAS ]
  • 16
  • [ 891270-35-2 ]
  • (S)-7-(3-(1H-indol-3-yl)propanamido)-7-(5-(4-(1H-pyrazol-1-yl)phenyl)-1H-imidazol-2-yl)-Nmethylheptanamide [ No CAS ]
  • 17
  • [ 891270-35-2 ]
  • [ 67242-17-5 ]
  • C30H23N5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
5 g With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 120℃; for 24h; 6.4 g (34 mmol) of Intermediate 1-B, 5.5 g (17 mmol) of 2,2?-dibromodiphenylamine, 4.7 g (34 mmol) of potassium carbonate, and 390 mg (0.34 mmol) of tetrakis(phenylphosphine)palladium were added to a reaction vessel. The mixture was suspended in a mixture solution of 25 mL of tetrahydrofuran and 25 mL of water. The mixture was stirred at 120 C. for 24 hours. Once the reaction was complete, the mixture was allowed to cool to room temperature. Then, 100 mL of distilled water was added thereto, and an organic layer was extracted using ethyl acetate. The extracted organic layer was washed with saturated sodium chloride aqueous solution, followed by drying over sodium sulfate. The residue from which the solvent was removed was separated by column chromatography to thereby obtain 5.0 g (11 mmol) of Intermediate 1-C.
  • 18
  • [ 891270-35-2 ]
  • [ 67242-17-5 ]
  • C21H16BrN3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
6.6 g With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 20℃; for 24h; 6.4 g (34 mmol) of Intermediate 1-B, 11.0 g (34 mmol) of 2,2?-dibromodiphenylamine, 9.4 g (68 mmol) of potassium carbonate, and 780 mg (0.68 mmol) of tetrakis(phenylphosphine)palladium were added to a reaction vessel. The mixture was suspended in a mixture solution of 50 mL of tetrahydrofuran and 50 mL of water. The mixture was stirred at 20 C. for 24 hours. Once the reaction was complete, the mixture was allowed to cool to room temperature. Then, 100 mL of distilled water was added thereto, and an organic layer was extracted using ethyl acetate. The extracted organic layer was washed with saturated sodium chloride aqueous solution, followed by drying over sodium sulfate. The residue from which the solvent was removed was separated by column chromatography to thereby obtain 6.6 g (17 mmol) of Intermediate 11-E.
  • 19
  • [ 121-43-7 ]
  • [ 7732-18-5 ]
  • [ 13788-92-6 ]
  • [ 891270-35-2 ]
YieldReaction ConditionsOperation in experiment
6.4 g 8.9 g (40 mmol) of Intermediate 1-A was suspended in 100 mL of tetrahydrofuran. Then, the suspension was cooled to a temperature of -78 C. 19 mL of n-BuLi (2.5 M in hexane) solution was slowly added dropwise thereto, followed by stirring at the same temperature for 1 hour. Next, 5.0 g (48 mmol) of trimethyl borate was slowly added dropwise thereto, and the temperature of the mixture was raised to room temperature. Then, the mixture was stirred for 12 more hours. Once the reaction was complete, the acidity of the reaction solution was adjusted to pH 5 using 2N HCl solution, followed by stirring for 30 minutes, and an organic layer was extracted using ethyl acetate. The extracted organic layer was washed with saturated sodium chloride aqueous solution, followed by drying over sodium sulfate. 6.4 g (34 mmol) of Intermediate 1-B from which the solvent was removed was obtained. Intermediate 1-B was used in the following reaction without further purification.
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