Trimethoprim impurity F

Base Information

• Chemical Name: Trimethoprim impurity F
• CAS No.: 16285-82-8
• Molecular Formula: C13H15BrN4O2
• Molecular Weight: 339.192
• UNII: VS20D6Q9V2
• DSSTox Substance ID: DTXSID70388342
• Nikkaji Number: J1.052.708B
• Wikidata: Q27291994
• ChEMBL ID: CHEMBL4288882
• Mol file: 16285-82-8.mol

Synonyms:16285-82-8;Trimethoprim impurity F;4-Desmethoxy-4-bromo Trimethoprim;UNII-VS20D6Q9V2;3-Desmethoxy-3-bromo Trimethoprim;VS20D6Q9V2;5-[(3-bromo-4,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;Trimethoprim impurity F [USP-MC];2,4-Pyrimidinediamine, 5-((3-bromo-4,5-dimethoxyphenyl)methyl)-;4-Desmethoxy-4-bromoTrimethoprim-d3;5-(3-Bromo-4,5-dimethoxybenzyl)pyrimidine-2,4-diamine;5-((3-bromo-4,5-dimethoxyphenyl)methyl)-2,4-pyrimidinediamine;2,4-Pyrimidinediamine, 5-[(3-bromo-4,5-dimethoxyphenyl)methyl]-;Trimethoprim EP Impurity F;SCHEMBL328939;CHEMBL4288882;DTXSID70388342;XJSNBPJINGRLAM-UHFFFAOYSA-N;BCP26094;AS-0382;FT-0666052;TRIMETHOPRIM IMPURITY F [EP IMPURITY];F75792;Q27291994;5-(3,4-Dimethoxy-5-bromobenzyl)-2,4-pyrimidinediamine;5-(3-bromo-4,5-dimethoxy-benzyl)-pyrimidine-2,4-diamine;5-[(3-bromo-4,5-dimethoxy-phenyl)methyl]pyrimidine-2,4-diamine;3-Desmethoxy 3-Bromo Trimethoprim

Chemical Property of Trimethoprim impurity F

Chemical Property:

• Melting Point: 200-202oC
• PSA: 97.74000
• LogP: 1.87170
• Storage Temp.: Refrigerator
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 338.03784
• Heavy Atom Count: 20
• Complexity: 310

Purity/Quality:

99%, ^*data from raw suppliers

3-Desmethoxy-3-bromoTrimethoprim ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)Br)OC
• Uses: An impurity of Trimethoprim (T795615) with inhibitory effects on the enzyme dihydrofolate reductase.

Technology Process of Trimethoprim impurity F

There total 10 articles about Trimethoprim impurity F 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: 87.0%

guanidine carbonate (593-85-1,90332-86-8,3425-08-9) + α-(methoxymethyl)-3,4-dimethoxy-5-bromocinnamonitrile → 2,4-diamino-5-(3',4'-dimethoxy-5'-bromobenzyl)pyrimidine (16285-82-8)

Guidance literature:

With sodium methylate; caesium carbonate; In methanol; for 8h; Time; Reflux;

Reference yield: 61.5%

3-Methoxypropionitrile (110-67-8) + 5-bromoveratralaldehyde (6948-30-7) + guanidine nitrate (506-93-4) → 2,4-diamino-5-(3',4'-dimethoxy-5'-bromobenzyl)pyrimidine (16285-82-8)

Guidance literature:

3-Methoxypropionitrile; 5-bromoveratralaldehyde; With sodium methylate; In methanol; at -20 - 10 ℃; for 37h;

guanidine nitrate; With Methyl formate; In methanol; at 20 - 60 ℃; for 6.5h;

Reference yield:

guanidine hydrochloride (50-01-1) + 2-(3-bromo-4,5-dimethoxy-benzyl)-3-morpholin-4-yl-acrylonitrile (41833-82-3) → 2,4-diamino-5-(3',4'-dimethoxy-5'-bromobenzyl)pyrimidine (16285-82-8)

Guidance literature:

With sodium ethanolate; In ethanol; dimethyl sulfoxide; at 80 ℃; for 16h; Inert atmosphere;

DOI:10.1016/j.bmc.2018.05.019

upstream raw materials:

2-amino-5-(3-bromo-4,5-dimethoxy-benzyl)-3H-pyrimidin-4-one

3-Methoxypropionitrile

5-bromoveratralaldehyde

guanidine nitrate

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