2,3,9,9-tetramethyl-6-(3-phenoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

Base Information

• Chemical Name: 2,3,9,9-tetramethyl-6-(3-phenoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• CAS No.: 5748-34-5
• Molecular Formula: C₈H₁₂ClN₃
• Molecular Weight: 185.656
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID30973011
• Mol file: 5748-34-5.mol

Synonyms:3,3,7,8-tetramethyl-11-(3-phenoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one;2,3,9,9-tetramethyl-6-(3-phenoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;330958-07-1;Oprea1_844330;DTXSID30973011;WWSSKWKAQOULIF-UHFFFAOYSA-N;STK025670;STL037466;AKOS001628945;AKOS005691151;3,3,7,8-tetramethyl-11-[3-(phenyloxy)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one;AG-690/13506020;SR-01000431677;SR-01000431677-1;3,3,7,8-tetramethyl-11-(3-phenoxyphenyl)-3,4,10,11-tetrahydro-2H-dibenzo[b,e][1,4]diazepin-1-ol

Chemical Property of 2,3,9,9-tetramethyl-6-(3-phenoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

Chemical Property:

• Vapor Pressure: 5.64E-21mmHg at 25°C
• Boiling Point: 726.7°Cat760mmHg
• Flash Point: 393.3°C
• PSA: 41.04000
• Density: 1.473g/cm³
• LogP: 1.68060
• XLogP3: 6.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 438.230728204
• Heavy Atom Count: 33
• Complexity: 753

Purity/Quality:

98%Min ^*data from raw suppliers

4-Chloro-N-isopropyl-6-methylpyrimidin-2-amine 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1C)NC3=C(C(N2)C4=CC(=CC=C4)OC5=CC=CC=C5)C(=O)CC(C3)(C)C

Technology Process of 2,3,9,9-tetramethyl-6-(3-phenoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

There total 3 articles about 2,3,9,9-tetramethyl-6-(3-phenoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one 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: 53.0%

2,4-dichloro-6-methylpyrimidine (5424-21-5) + isopropylamine (75-31-0) → 2-chloro-N-isopropyl-6-methylpyrimidin-4-amine (1207424-55-2) + 4-chloro-N-isopropyl-6-methylpyrimidin-2-amine (5748-34-5)

Guidance literature:

In ethanol; at 0 - 20 ℃; for 48h; Inert atmosphere;

DOI:10.1021/acsmedchemlett.9b00662

Reference yield:

2,4-dichloro-6-methylpyrimidine (5424-21-5) + isopropylamine (75-31-0) → 4-chloro-N-isopropyl-6-methylpyrimidin-2-amine (5748-34-5)

Guidance literature:

In ethanol; at 20 ℃;

Reference yield:

→ 4-chloro-N-isopropyl-6-methylpyrimidin-2-amine (5748-34-5)

Guidance literature:

entspr. Alkohol u. POCl3;

upstream raw materials:

2,4-dichloro-6-methylpyrimidine

isopropylamine