Ethyl 4-[hexahydro-4-(2-pyrimidinyl)-1H-1,4-diazepin-1-yl]benzoate

Base Information

Chemical Name:Ethyl 4-[hexahydro-4-(2-pyrimidinyl)-1H-1,4-diazepin-1-yl]benzoate
CAS No.:234081-77-7
Molecular Formula:C₁₈H₂₂N₄O₂
Molecular Weight:326.398
Hs Code.:
DSSTox Substance ID:DTXSID901164420

Synonyms:SCHEMBL7657531;DTXSID901164420;Ethyl 4-[hexahydro-4-(2-pyrimidinyl)-1H-1,4-diazepin-1-yl]benzoate;234081-77-7

Suppliers and Price of Ethyl 4-[hexahydro-4-(2-pyrimidinyl)-1H-1,4-diazepin-1-yl]benzoate

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Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of Ethyl 4-[hexahydro-4-(2-pyrimidinyl)-1H-1,4-diazepin-1-yl]benzoate

Chemical Property:

XLogP3:2.8
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:5
Exact Mass:326.17427596
Heavy Atom Count:24
Complexity:393

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CCOC(=O)C1=CC=C(C=C1)N2CCCN(CC2)C3=NC=CC=N3

Technology Process of Ethyl 4-[hexahydro-4-(2-pyrimidinyl)-1H-1,4-diazepin-1-yl]benzoate

There total 4 articles about Ethyl 4-[hexahydro-4-(2-pyrimidinyl)-1H-1,4-diazepin-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: 61.0%

: 234081-75-5
ethyl 4-([1,4]-diazepan-1-yl)benzoate

: 4595-60-2
2-bromopyrimidine

: 234081-77-7
ethyl 4-{4-(pyrimidin-2-yl)-[1,4]diazepan-1-yl}benzoate

Guidance literature:: With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 120 ℃; for 4.5h;
DOI:10.1016/j.bmc.2005.10.060

Reference yield:

: 505-66-8
1,4-Diazacycloheptane

: 234081-77-7
ethyl 4-{4-(pyrimidin-2-yl)-[1,4]diazepan-1-yl}benzoate

Guidance literature:: Multi-step reaction with 2 steps

1: 62 percent / dimethylsulfoxide / 7.5 h / 120 °C

2: 61 percent / N,N-diisopropylethylamine / dimethylformamide / 4.5 h / 120 °C

With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; N,N-dimethyl-formamide;
DOI:10.1016/j.bmc.2005.10.060

Reference yield:

: 451-46-7
4-fluorobenzoic acid ethyl ester

: 234081-77-7
ethyl 4-{4-(pyrimidin-2-yl)-[1,4]diazepan-1-yl}benzoate

Guidance literature:: Multi-step reaction with 2 steps

1: 62 percent / dimethylsulfoxide / 7.5 h / 120 °C

2: 61 percent / N,N-diisopropylethylamine / dimethylformamide / 4.5 h / 120 °C

With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; N,N-dimethyl-formamide;
DOI:10.1016/j.bmc.2005.10.060