Ethyl 4-(4-methyl-1,4-diazepan-1-yl)benzoate

Base Information

• Chemical Name: Ethyl 4-(4-methyl-1,4-diazepan-1-yl)benzoate
• CAS No.: 892502-26-0
• Molecular Formula: C₁₅H₂₂N₂O₂
• Molecular Weight: 262.352
• DSSTox Substance ID: DTXSID20594658
• Wikidata: Q82489565
• Mol file: 892502-26-0.mol

Synonyms:892502-26-0;Ethyl 4-(4-methyl-1,4-diazepan-1-yl)benzoate;Benzoic acid,4-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-, ethyl ester;ethyl 4-(4-methylperhydro-1,4-diazepin-1-yl)benzoate;DTXSID20594658;MFCD08690318;BS-23947;Ethyl4-(4-methyl-1,4-diazepan-1-yl)benzoate;ETHYL 4-(4-METHYL-1,4-DIAZEPAN-1-YL)BENZOATE 97;Benzoic acid,4-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-,ethyl ester

Chemical Property of Ethyl 4-(4-methyl-1,4-diazepan-1-yl)benzoate

Chemical Property:

• Vapor Pressure: 2.46E-06mmHg at 25°C
• Boiling Point: 391.5°C at 760 mmHg
• Flash Point: 190.5°C
• PSA: 32.78000
• Density: 1.071g/cm³
• LogP: 2.00810
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 262.168127949
• Heavy Atom Count: 19
• Complexity: 288

Purity/Quality:

98%min ^*data from raw suppliers

ETHYL 4-(4-METHYLPERHYDRO-1,4-DIAZEPIN-1-YL)BENZOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)N2CCCN(CC2)C

Technology Process of Ethyl 4-(4-methyl-1,4-diazepan-1-yl)benzoate

There total 1 articles about Ethyl 4-(4-methyl-1,4-diazepan-1-yl)benzoate 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: 58.1%

1-Methylhomopiperazine (4318-37-0) + 4-fluorobenzoic acid ethyl ester (451-46-7) → ethyl 4-(4-methyl-1,4-diazepan-1-yl)benzoate (892502-26-0)

Guidance literature:

With potassium carbonate; In dimethyl sulfoxide; at 120 ℃;

DOI:10.1021/acsmedchemlett.6b00066

upstream raw materials:

1-Methylhomopiperazine

4-fluorobenzoic acid ethyl ester