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[ CAS No. 191162-40-0 ] {[proInfo.proName]}

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Chemical Structure| 191162-40-0
Chemical Structure| 191162-40-0
Structure of 191162-40-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 191162-40-0 ]

CAS No. :191162-40-0 MDL No. :MFCD01114668
Formula : C9H10BNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CBPBJUTWVXLSER-UHFFFAOYSA-N
M.W : 174.99 Pubchem ID :22733820
Synonyms :

Calculated chemistry of [ 191162-40-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.03
TPSA : 45.39 ?2

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) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.94
Log Po/w (WLOGP) : -0.14
Log Po/w (MLOGP) : 0.08
Log Po/w (SILICOS-IT) : -0.69
Consensus Log Po/w : 0.04

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 : 1.9 mg/ml ; 0.0109 mol/l
Class : Very soluble
Log S (Ali) : -1.48
Solubility : 5.8 mg/ml ; 0.0331 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.73
Solubility : 3.24 mg/ml ; 0.0185 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 191162-40-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 191162-40-0 ]

* 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 [ 191162-40-0 ]

[ 191162-40-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 161417-12-5 ]
  • [ 191162-40-0 ]
  • 5-(1-methyl-2-indolyl)-3-(1-methyl-2-(S)-pyrrolidinylmethoxy)pyridine [ No CAS ]
  • 2
  • [ 603-76-9 ]
  • [ 121-43-7 ]
  • [ 191162-40-0 ]
YieldReaction ConditionsOperation in experiment
With sec.-butyllithium; In tetrahydrofuran; 36a. 1-methylindol-2-boronic acid 1-Methylindole (0.38 mL, 3 mmol) was dissolved in THF (10 mL), and the solution was cooled to -78 C. To this solution was added sec-butyllithium (1.9 mL, 2.5 mmol), and the reaction mixture was stirred for 20 minutes. Trimethyl borate (0.34 mnL, 3 mmol) was added at -78 C., and the mixture was stirred and allowed to warm to room temperature. The reaction was quenched with water, and the solvents were removed under vacuum. The residue was taken directly to the next step.
With sec.-butyllithium; In tetrahydrofuran; 36a. 1-methylindol-2-boronic acid 1-Methylindole (0.38 mL, 3 mmol) was dissolved in THF (10 mL), and the solution was cooled to -78 C. To this solution was added sec-butyllithium (1.9 mL, 2.5 mmol), and the reaction mixture was stirred for 20 minutes. Trimethyl borate (0.34 mL, 3 mmol) was added at -78 C., and the mixture was stirred and allowed to warm to room temperature. The reaction was quenched with water, and the solvents were removed under vacuum. The residue was taken directly to the next step.
With sec.-butyllithium; In tetrahydrofuran; 36a. 1-Methylindol-2-boronic Acid 1-Methylindole (0.38 mL, 3 mmol) was dissolved in THF (10 mL), and the solution was cooled to -78 C. To this solution was added sec-butyllithium (1.9 mL, 2.5 mmol), and the reaction mixture was stirred for 20 minutes. Trimethyl borate (0.34 mL, 3 mmol) was added at -78 C., and the mixture was stirred and allowed to warm to room temperature. The reaction was quenched with water, and the solvents were removed under vacuum. The residue was taken directly to the next step.
  • 3
  • ethyl 1-(4-bromophenyl)-3-[[(trans-4-methylcyclohexyl)carbonyl](1-methylethyl)amino]-1H-pyrazole-4-carboxylate [ No CAS ]
  • [ 191162-40-0 ]
  • ethyl 3-[[(trans-4-methylcyclohexyl)carbonyl](1-methylethyl)amino]-1-[4-(1-methyl-1H-indol-2-yl)phenyl]-1H-pyrazole-4-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With cesium fluoride;palladium diacetate; DavePhos; In 1,4-dioxane; at 20 - 100℃; for 26h; Intermediate 53Ethyl 3-[[(frans-4-methylcyclohexyl)carbonyl](1 -methylethyl)amino]-1 -[4-(1 -methyl-1 H- indol-2-yl)phenyl]-1 H-pyrazole-4-carboxylateIntermediate 5 (200 mg), (1 -methyl-1 H-indol-2-yl)boronic acid (110 mg) cesium fluoride (191 mg) palladium (II) acetate (18.8 mg) and 2-dicyclohexylphosphino-2'-(N,N-dimethylamino)- biphenyl (50 mg) were dissolved in dioxane (4 mL) and stirred at room temperature for 24 h. The reaction was then heated at 100C for 2 h. After cooling to room temperature the mixture was diluted with water and extracted with ethyl acetate. The organic extract was washed with sodium bicarbonate solution brine, dried (Na2SO4) and concentrated. This residue was purified by ISCO companion silica chromatography eluting with a gradient of ethyl acetate in cyclohexane to give the title compound. MS calcd for (C32H38N4O3 + H)+: 527 MS found (electrospray): (M+H)+ = 527
  • 4
  • [ 953780-66-0 ]
  • [ 191162-40-0 ]
  • [ 1146395-47-2 ]
YieldReaction ConditionsOperation in experiment
With potassium phosphate; 1-hydroxy-7-aza-benzotriazole;tris-(dibenzylideneacetone)dipalladium(0); tricyclohexylphosphine; In 1,4-dioxane; water; at 150℃; for 0.5h;microwave irradiation; To a mixture of (1 -methyl- lH-indol-2-yl)boronic acid (37.7 mg mg, 0.215 mmol),2-(4-iodophenyl)-N- {( 1 R)- 1 -[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl } acetamide (50.0 mg, 0.108 mmol), tricyclohexylphosphine (0.7 mg, 0.003 mmol), l-hydroxy-7-azabenzotriazole (101 mg, 0.744 mmol) and Pd2(dba)3 (1 mg, 0.001 mmol) were added dioxane (0.4 mL) and a solution of K3PO4 in η2O (0.2 mL, 1.27 M). The resulting solution was heated in microwave at 150 0C for 0.5 hr. The reaction was completed and diluted with EtOAc. The water later was removed. The remaining organic phase was dried over Na2SO4, filtered and concentrated. The residue was purified by reverse-phase HPLC to give the product as a TFA salt (40 mg, 79%). 1H NMR (CDCl3, 400 MHz) δ 8.22 (dd, J= 0.8, 2.8 Hz, IH), 7.63 (d, J= 8.0 Hz, IH), 7.49 (dd, J= 2.0, 6.4 Hz, 2H), 7.38 (d, J= 8.0 Hz, 2H), 7.37 (d, J= 6.4, IH), 7.27-7.19 (m, 2H), 7.14 (t, J= 8.0 Hz, IH), 6.80 (d, J= 7.2 Hz, IH), 6.56 (s, IH), 5.14 (quintet, J= 7.2 Hz, IH), 4.38 (q, J= 8.0 Hz, 2H), 3.75 (s, 3H), 3.65 (s, 2H), 1.44 (d, J= 6.8 Hz, 3H); HRMS (ES) [M+l]+ calcd for C26H25F3N3O2: 468.1893, Found: 468.1889. FLIPR alphall IP = 36 nM.
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