2-[6-(1,3-Benzodioxol-5-yl)-2-(5-bromo-2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol

Base Information

• Chemical Name: 2-[6-(1,3-Benzodioxol-5-yl)-2-(5-bromo-2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol
• CAS No.: 6776-41-6
• Molecular Formula: C23H18BrClFN2O3+
• Molecular Weight: 368.454
• DSSTox Substance ID: DTXSID50409625
• Mol file: 6776-41-6.mol

Synonyms:6776-41-6;2-[6-(1,3-benzodioxol-5-yl)-2-(5-bromo-2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol;DTXSID50409625

Chemical Property of 2-[6-(1,3-Benzodioxol-5-yl)-2-(5-bromo-2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol

Chemical Property:

• Vapor Pressure: 9.19E-15mmHg at 25°C
• Boiling Point: 595.2°Cat760mmHg
• Flash Point: 313.8°C
• Density: g/cm³
• XLogP3: 5.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 503.01734
• Heavy Atom Count: 31
• Complexity: 673

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C3=CC([NH2+]C(N3)C4=C(C=CC(=C4)Br)F)C5=C(C=CC(=C5)Cl)O

Technology Process of 2-[6-(1,3-Benzodioxol-5-yl)-2-(5-bromo-2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol

There total 8 articles about 2-[6-(1,3-Benzodioxol-5-yl)-2-(5-bromo-2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol 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:

C25H29N3O7S2 → N-Benzyloxycarbonyl-L-cysteinyl-L-valin-methylester (6776-41-6) + 2-(phenylsulfonyl)acetonitrile (7605-28-9)

Guidance literature:

In aq. phosphate buffer; acetonitrile; at 20 ℃; pH=7.4;

DOI:10.1021/acs.bioconjchem.6b00181

Reference yield:

C22H30N2O8S → acetoacetic acid methyl ester (105-45-3) + N-Benzyloxycarbonyl-L-cysteinyl-L-valin-methylester (6776-41-6)

Guidance literature:

In aq. phosphate buffer; acetonitrile; at 20 ℃; pH=7.4;

DOI:10.1021/acs.bioconjchem.6b00181

Reference yield:

C24H29N3O9S2 → phenylsulfonylnitromethane (21272-85-5) + N-Benzyloxycarbonyl-L-cysteinyl-L-valin-methylester (6776-41-6)

Guidance literature:

In aq. phosphate buffer; acetonitrile; at 20 ℃; pH=7.4;

DOI:10.1021/acs.bioconjchem.6b00181

upstream raw materials:

N,N'-Bis-benzyloxycarbonyl-L-cystinyl-bis-L-valin-methylester

L-Valine methyl ester

N,N'-bis(benzyloxycarbonyl)-L-cystine