4-methyl-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-one

Base Information

• Chemical Name: 4-methyl-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-one
• CAS No.: 61938-73-6
• Molecular Formula: C₁₄H₁₆N₂O
• Molecular Weight: 228.294
• DSSTox Substance ID: DTXSID60392170
• Nikkaji Number: J1.425.194D
• ChEMBL ID: CHEMBL1192315
• Mol file: 61938-73-6.mol

Synonyms:61938-73-6;4-methyl-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-one;SMR000126208;MLS000541350;4-METHYL-6H,7H,8H,9H,10H,12H-AZEPINO[2,1-B]QUINAZOLIN-12-ONE;Opera_ID_866;4-methyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;CHEMBL1192315;DTXSID60392170;HMS2326P12;MFCD03617947;AKOS015992319;1W-0967;4-Methyl-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-12-one

Chemical Property of 4-methyl-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-one

Chemical Property:

• Melting Point: 108-110 °C(Solv: ethanol (64-17-5))
• Boiling Point: 396.7±35.0 °C(Predicted)
• PSA: 34.89000
• Density: 1.23±0.1 g/cm3(Predicted)
• LogP: 2.43130
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 228.126263138
• Heavy Atom Count: 17
• Complexity: 350

Purity/Quality:

4-METHYL-7,8,9,10-TETRAHYDROAZEPINO[2,1-B]QUINAZOLIN-12(6H)-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C(=CC=C1)C(=O)N3CCCCCC3=N2

Technology Process of 4-methyl-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-one

There total 5 articles about 4-methyl-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-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: 48.0%

hexamethylene imine (111-49-9) + 2-amino-3-methylbenzyl alcohol (57772-50-6) → 2-methyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (61938-73-6)

Guidance literature:

With oxygen; 4-nitro-benzoic acid; In para-xylene; at 120 ℃; for 16h; chemoselective reaction;

DOI:10.1021/acscatal.8b01366

Reference yield: 39.0%

2-amino-3-methylbenzyl alcohol (57772-50-6) + cyclohexylideneamine (22554-30-9) → 2-methyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (61938-73-6)

Guidance literature:

With oxygen; In para-xylene; at 130 ℃; for 10h; under 750.075 Torr;

Reference yield:

N-(2-nitro-3-methylbenzoyl)-2-azacycloheptanone → 2-methyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (61938-73-6)

Guidance literature:

With carbon monoxide; triethylamine; selenium; In N,N-dimethyl-formamide; at 100 ℃; for 20h; under 3800 Torr;

DOI:10.1016/S0040-4039(02)00035-7

upstream raw materials:

caprolactam

8-methyl-3,2,1-benzoxathiazin-4(1H)-one 2-oxide

hexamethylene imine

2-amino-3-methylbenzyl alcohol