Duvelisib int

Base Information

• Chemical Name: Duvelisib int
• CAS No.: 1350643-72-9
• Molecular Formula: C17H15ClN2O
• Molecular Weight: 298.772
• Mol file: 1350643-72-9.mol

Synonyms:Duvelisib int;(S)-3-(1-aminoethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one;3-[(1S)-1-aminoethyl]-8-chloro-2-phenyl-1,2-dihydroisoquinolin-1-one;3-[(1S)-1-aminoethyl]-8-chloro-2-phenyl-1(2H)-Isoquinolinone;1(2H)-Isoquinolinone, 3-[(1S)-1-aminoethyl]-8-chloro-2-phenyl-;Duvelisib int (IPi-145 int )

Chemical Property of Duvelisib int

Chemical Property:

• Boiling Point: 477.9±45.0 °C(Predicted)
• PKA: 10.59±0.29(Predicted)
• Density: 1.296±0.06 g/cm3(Predicted)
• Storage Temp.: Keep in dark place,Inert atmosphere,Store in freezer, under -20°C

Purity/Quality:

98%, ^*data from raw suppliers

3-[(1s)-1-Aminoethyl]-8-Chloro-2-Phenyl-1,2-Dihydroisoquinolin-1-One ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of Duvelisib int

There total 10 articles about Duvelisib int which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 85.0%

tert-butyl (S)-(4-(3-chloro-2-(phenylcarbamoyl)phenyl)-3-oxobutane-2-yl)carbamate (1386861-47-7) → (S)-3-(1-aminoethyl)-8-chloro-2-phenylisoquinoline-1(2H)-one (1350643-72-9)

Guidance literature:

With hydrogenchloride; In isopropyl alcohol; at 70 ℃; for 8h;

Reference yield: 78.6%

2-chloro-6-methyl-N-phenylbenzamide (1386861-46-6) + tert-butyl {(S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl}carbamate (146553-06-2,87694-49-3) → (S)-3-(1-aminoethyl)-8-chloro-2-phenylisoquinoline-1(2H)-one (1350643-72-9)

Guidance literature:

2-chloro-6-methyl-N-phenylbenzamide; With n-butyllithium; In tetrahydrofuran; at -30 ℃; for 1h; Inert atmosphere;

tert-butyl {(S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl}carbamate; With isopropylmagnesium chloride; In tetrahydrofuran; at -30 - -15 ℃; Inert atmosphere;

With hydrogenchloride; water; In methanol; at 95 ℃; for 14h;

Reference yield:

aniline (62-53-3) → (S)-3-(1-aminoethyl)-8-chloro-2-phenylisoquinoline-1(2H)-one (1350643-72-9)

Guidance literature:

Multi-step reaction with 2 steps

1.1: oxalyl dichloride / N,N-dimethyl-formamide / dichloromethane / 2 h / 20 °C

1.2: 2 h / 20 - 40 °C

2.1: n-butyllithium / hexane; tetrahydrofuran / 1 h / -30 - -10 °C / Inert atmosphere

2.2: 1 h / -30 - -10 °C / Inert atmosphere

2.3: 1 h / Reflux

With n-butyllithium; oxalyl dichloride; N,N-dimethyl-formamide; In tetrahydrofuran; hexane; dichloromethane;

upstream raw materials:

aniline

2-chloro-6-methyl-N-phenylbenzamide

tert-butyl {(S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl}carbamate

2-chloro-6-methylbenzoic acid

Downstream raw materials:

8-chloro-2-phenyl-3-((1S)-1-(9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-ylamino)ethyl)isoquinolin-1(2H)-one

(S)-3-(1-aminoethyl)-8-(1-methyl-1H-pyrazol-4-yl)-2-phenylisoquinolin-1(2H)-one

(S)-3-(1-((9H-purin-6-yl)amino)ethyl)-1-oxo-2-phenyl-1,2-dihydroisoquinoline-8-carbaldehyde

(S)-3-(1-((9H-purin-6-yl)amino)ethyl)-1-oxo-2-phenyl-1,2-dihydroisoquinoline-8-carbonitrile