3-Bromocytisine

Base Information

• Chemical Name: 3-Bromocytisine
• CAS No.: 207390-14-5
• Molecular Formula: C₁₁H₁₃BrN₂O
• Molecular Weight: 269.141
• UNII: PL64C996QA
• ChEMBL ID: CHEMBL365956
• Pharos Ligand ID: U1QZUQ4Y692Z
• Wikidata: Q15405282
• Wikipedia: 3-Bromocytisine
• Mol file: 207390-14-5.mol

Synonyms:3-Br-cytisine;3-bromocytisine;5-bromocytisine

Chemical Property of 3-Bromocytisine

Chemical Property:

• Boiling Point: 463.3±45.0 °C(Predicted)
• PKA: 10.15±0.40(Predicted)
• Density: 1.61±0.1 g/cm3(Predicted)
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 268.02113
• Heavy Atom Count: 15
• Complexity: 375

Purity/Quality:

98%+ ^*data from raw suppliers

3-Bromocytisine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C2CNCC1C3=CC=C(C(=O)N3C2)Br
• Isomeric SMILES: C1[C@H]2CNC[C@@H]1C3=CC=C(C(=O)N3C2)Br
• Uses: 3-Bromocytisine can be used to synthesize N-benzyl cytisine derivatives with antiparasitic properties. It is also a potent nicotinic acetylcholine receptor (nAChr) agonist.

Technology Process of 3-Bromocytisine

There total 7 articles about 3-Bromocytisine 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: 95.0%

(-)-N-nitroso-9-bromo-1,2,3,4,5,6-hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one (267401-52-5) → 3-Bromocytisine (207390-14-5)

Guidance literature:

With hydrogenchloride; for 0.25h; Heating;

DOI:10.1021/ol005685m

Reference yield: 79.0%

9-bromo-8-oxo-1,5,6,8-tetrahydro-2H,4H-1,5-methano-pyrido[1,2-a][1,5]diazocine-3-carboxylic acid tert-butyl ester [3-bromo-N-tboc-cytisine] (207390-11-2) → 3-Bromocytisine (207390-14-5)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 16h;

DOI:10.1016/j.bmcl.2010.09.017

Reference yield: 50.0%

cytisine (485-35-8) → 3,5-Dibromocytisine (31954-92-4) + 3-Bromocytisine (207390-14-5)

Guidance literature:

With sulfuric acid; dihydrogen peroxide; potassium bromide; at 20 ℃;

DOI:10.1007/s10600-014-0945-5

upstream raw materials:

cytisine

(-)-N-nitroso-9-bromo-1,2,3,4,5,6-hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one

Nitrosocytisine

9-bromo-8-oxo-1,5,6,8-tetrahydro-2H,4H-1,5-methano-pyrido[1,2-a][1,5]diazocine-3-carboxylic acid tert-butyl ester [3-bromo-N-tboc-cytisine]

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