2-((1H-Pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid

CAS NO.：1235865-77-6
Empirical Formula: C33H35ClN4O3
Molecular Weight: 571.11
MDL number: MFCD28129979
EINECS: 805-126-7
SAFETY DATA SHEET (SDS)
Update Date: 2025-07-16 09:52:45

What is 2-((1H-Pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid?

Synthesis

A solution of 2 - ((lH-pyrrolo [2,3-b] pyridine-5-yl) oxy) -4- (4 - ((4'-chloro-5,5-dimethyl- 2-yl) methyl) piperazine-1-yl) benzoate (1.65 g, 2.82 mmol, 1.0 eq)Was added to THF (30 mL) and methanol (10 mL), sodium hydroxide (0.60 g, 15.0 mmol, 5.5 eq) and water (6 mL) were added and reacted at 45 ° C overnight. Point half analysis, the raw material has been completely responsive. After cooling, the mixture was poured into 100 mL of water, adjusted to pH = 2 with 2M hydrochloric acid, and extracted with DCM (30 mL x 3). The organic phase was dried over anhydrous sodium sulfate, spin-dried, and then 5 mL of DCM and 100 mL of PE were stirred for 10 min, Filtered to filter the white solid product 2-((1H-Pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid, the yield 96.9%.

Properties of 2-((1H-Pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid

Density	1.282±0.06 g/cm3(Predicted)
storage temp.	Sealed in dry,Room Temperature
pka	4.05±0.36(Predicted)

Safety information for 2-((1H-Pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid

Signal word	Warning
Pictogram(s)	Exclamation Mark Irritant GHS07
GHS Hazard Statements	H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes	P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

Computed Descriptors for 2-((1H-Pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid

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