BLU 9931

Base Information

• Chemical Name: BLU 9931
• CAS No.: 1538604-68-0
• Molecular Formula: C26H22Cl2N4O3
• Molecular Weight: 509.38
• Mol file: 1538604-68-0.mol

Synonyms:BLU 9931;BLU9931;BLU-9931;N-(2-((6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl)amino)-3-methylphenyl)acrylamide;N-[2-[[6-(2,6-Dichloro-3,5-dimethoxyphenyl)-2-quinazolinyl]amino]-3-methylphenyl]-2-propenamide;LM-3610

Chemical Property of BLU 9931

Chemical Property:

• PKA: 13.15±0.70(Predicted)
• PSA: 85.37000
• Density: 1.361±0.06 g/cm3(Predicted)
• LogP: 6.94330
• Solubility.: ≥50.9 mg/mL in DMSO; insoluble in H2O; ≥2.53 mg/mL in EtOH with gentle warming and ultrasonic

Purity/Quality:

98% min ^*data from raw suppliers

BLU-9931 >98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of BLU 9931

There total 9 articles about BLU 9931 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: 61.0%

N1-(6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl)-6-methylbenzene-1,2-diamine (1538605-10-5) + acryloyl chloride (814-68-6,25189-84-8) → BLU9931 (1538604-68-0)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0 ℃; for 2h;

Reference yield:

5-Bromo-2-aminobenzoic acid (5794-88-7) → BLU9931 (1538604-68-0)

Guidance literature:

Multi-step reaction with 9 steps

1: borane-THF / tetrahydrofuran / 0 - 20 °C

2: manganese(IV) oxide / dichloromethane / 20 °C

3: neat (no solvent) / 5 h / 180 °C

4: trichlorophosphate / 5 h / 110 °C

5: caesium carbonate; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran; water; 1,4-dioxane / 3 h / 80 °C / Inert atmosphere; Microwave irradiation

6: sulfuryl dichloride / tetrahydrofuran / 1 h / -20 °C

7: caesium carbonate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; XPhos / N,N-dimethyl acetamide / 3 h / 110 °C / Inert atmosphere

8: hydrogen; palladium 10% on activated carbon / methanol; ethyl acetate

9: N-ethyl-N,N-diisopropylamine / dichloromethane / 2 h / 0 °C

With manganese(IV) oxide; bis-triphenylphosphine-palladium(II) chloride; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; sulfuryl dichloride; borane-THF; palladium 10% on activated carbon; hydrogen; caesium carbonate; N-ethyl-N,N-diisopropylamine; XPhos; trichlorophosphate; In tetrahydrofuran; 1,4-dioxane; methanol; dichloromethane; N,N-dimethyl acetamide; water; ethyl acetate;

Reference yield:

(2-amino-5-bromophenyl)methanol (20712-12-3) → BLU9931 (1538604-68-0)

Guidance literature:

Multi-step reaction with 8 steps

1: manganese(IV) oxide / dichloromethane / 20 °C

2: neat (no solvent) / 5 h / 180 °C

3: trichlorophosphate / 5 h / 110 °C

4: caesium carbonate; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran; water; 1,4-dioxane / 3 h / 80 °C / Inert atmosphere; Microwave irradiation

5: sulfuryl dichloride / tetrahydrofuran / 1 h / -20 °C

6: caesium carbonate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; XPhos / N,N-dimethyl acetamide / 3 h / 110 °C / Inert atmosphere

7: hydrogen; palladium 10% on activated carbon / methanol; ethyl acetate

8: N-ethyl-N,N-diisopropylamine / dichloromethane / 2 h / 0 °C

With manganese(IV) oxide; bis-triphenylphosphine-palladium(II) chloride; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; sulfuryl dichloride; palladium 10% on activated carbon; hydrogen; caesium carbonate; N-ethyl-N,N-diisopropylamine; XPhos; trichlorophosphate; In tetrahydrofuran; 1,4-dioxane; methanol; dichloromethane; N,N-dimethyl acetamide; water; ethyl acetate;

upstream raw materials:

N₁-(6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl)-6-methylbenzene-1,2-diamine

acryloyl chloride

5-Bromo-2-aminobenzoic acid

(2-amino-5-bromophenyl)methanol

Refernces