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Chemistry
Heterocyclic Building Blocks
Organoboron
methyl-pyrazolopyridine
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[3,4-b]pyridine
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methyl-pyrazolopyridine
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[ CAS No. 1093819-50-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1093819-50-1
Chemical Structure| 1093819-50-1
Structure of 1093819-50-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1093819-50-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1093819-50-1 ]

SDS Specification
Alternatived Products of [ 1093819-50-1 ]

Product Details of [ 1093819-50-1 ]

CAS No. :1093819-50-1 MDL No. :MFCD09832892
Formula : C12H16BN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :TZNNEHGHACAHPF-UHFFFAOYSA-N
M.W : 245.09 Pubchem ID :51051672
Synonyms :

Calculated chemistry of [ 1093819-50-1 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.36
TPSA : 60.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 1.34
Consensus Log Po/w : 1.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.8
Solubility : 0.391 mg/ml ; 0.00159 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.512 mg/ml ; 0.00209 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.14
Solubility : 0.0176 mg/ml ; 0.0000718 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.94

Safety of [ 1093819-50-1 ]

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 [ 1093819-50-1 ]

* 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 [ 1093819-50-1 ]

[ 1093819-50-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1093819-50-1 ]
  • [ 1613169-14-4 ]
  • C32H34F4N6O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tetrakis(triphenylphosphine) palladium(0); caesium carbonate; In 1,4-dioxane; water; at 100.0℃; for 0.5h;Inert atmosphere; Microwave irradiation; To a solution tertbutyl 4-( {4-[3 -(4-bromo-2-fluorophenyl)propanamido] - 2-(trifluoromethyl)phenyl } -methyl)-piperazine- 1 -carboxylate (100 mg, 0.16 mmol) in anhydrous 1,4-dioxane (2 mL) was added with <strong>[1093819-50-1]1H-Pyrazolo[3,4-b]pyridine-5-boronic acid pinacol ester</strong> (49 mg, 0.20 mmol) and a solution of Cs2CO3 (110 mg, 0.33 mmol) inwater (0.5 mL). The clear mixture was purged with nitrogen gas for 15 minutes before adding Pd(PPh3)4.(20 mg, .0.016 mmol). The reaction mixture subjected to microwave at 110 C for 30 minutes. The suspension was filtered through celite, washed with methanol and concentrated under reduced pressure. The residue, after purification (flash chromatography, Redisep silica gel, 9:1 dichloromethane/ methanol) was dissolved inanhydrous dichioromethane (3 mL) and treated with Trifluoroacetic acid (51 mg, 0.44 mmol). After 16 hours, the mixture was concentrated and the residue purified by preparative HPLC (65:35 water/acetonitrile) to afford 3-(2-fluoro-4-{1H-pyrazolo[3,4- b]pyridin-5-yl} phenyl)-N- [4-(piperazin- 1 .-ylmethyl)-3 -(trifluoromethyl)-phenyl] -?H
Reference： [1]Patent: WO2014/88519,2014,A1 .Location in patent: Paragraph 000307; 000308
  • 2
  • [ 1093819-50-1 ]
  • [ 1613169-14-4 ]
  • [ 1613168-86-7 ]
Reference： [1]Patent: WO2014/88519,2014,A1
  • 3
  • [ 307538-20-1 ]
  • [ 1093819-50-1 ]
  • N-(3-chlorophenyl)-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazolin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In 1,4-dioxane; at 140.0℃; for 1.0h;Microwave irradiation; Inert atmosphere; To a solution consisting of 6-bromo-N-(3-chlorophenyl)quinazolin-4-amine (0.133 g, 0.36mmol) and 1H-pyrazolo[3,4-bjpyridine-5-boronic acid pinacol ester (0.133 g, 0.54 mmol) in 1,4- dioxane (2 mL) in a 2 mL microwave reaction vial containing a stir bar was added 2M K2C03 (0.72 mL, 1.44 mmol). The mixture was degassed (vacuum/nitrogen, 3 times) before the addition of SiliCat DPP-Pd (0.10 g, 0.26 mmol/g loading) and then heated three times at 140 C for 20minutes in a Biotage Emrys Optimizer microwave. The reaction mixture was allowed to cool to room temperature, the aqueous layer was removed with a disposable pipette, and the remaining organic phase was filtered through a fritted funnel to collect SiliCat DPP-Pd. The filtered solid was rinsed with room temperature methanol and the filtrate was set aside. The filtered solids were then washed well with hot methanol and the filtrate was concentrated under reducedpressure to afford the title compound as a pale yellow solid (43 mg, 32%, 94.9% purity); TLC R10.10 (solvent system: 7:3 v/v ethyl acetate-heptane); MS (ES-API+) m/z 373.0 (M+1), 375.0 (Cl isotope), (ES-API-) m/z 371.0 (M-1), 373.0 (Cl isotope); ?HNMR (400 MHz, DMSO-d6) oe 9.01 (d,J1.28 Hz, 1H), 8.86 (s, 1H), 8.62 (s, 1H), 8.53 (s, 1H), 8.18-8.25 (m, 2H), 8.01 (s, 1H), 7.80 (d, J8.69 Hz, 1H), 7.75 (br d, J8.23 Hz, 1H), 7.37 (t, J=7.96 Hz, 1H), 7.09 (br d, J=7.87 Hz,1H).
Reference： [1]Patent: WO2016/100347,2016,A2 .Location in patent: Page/Page column 77
YieldReaction ConditionsOperation in experiment
0.42 g With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In N,N-dimethyl-formamide; at 150.0℃; for 2.0h;Inert atmosphere; Microwave irradiation; General procedure: TheNu- (5- bromo-pyridin-2-yl) acetamide (0.7 g, 3.3 mmol), pinacol boronic ester(0.91 g, 3.6 mmol), Potassium acetate (9.9 mmol) and 1,1'-Bis(diphenylphosphino)ferrocenepalladium(II) dichloride(0.2mmol) mixed in N, N- dimethylformamide (5 ml), andrepeatedly replaced 3 times with nitrogen . The system placed in a microwavereactor and at 150 C stirred for 2 hours. Cooled to room temperature, thesolvent was removed under reduced pressure and the obtained crude product waswashed with petroleum ether repeatedly. After washing with petroleum ether and concentrationto give 0.6 g of the title compound.

Tags: 1093819-50-1 synthesis path| 1093819-50-1 SDS| 1093819-50-1 COA| 1093819-50-1 purity| 1093819-50-1 application| 1093819-50-1 NMR| 1093819-50-1 COA| 1093819-50-1 structure

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