8-Deschloro-8-bromo-N-methyl Desloratadine

Base Information

• Chemical Name: 8-Deschloro-8-bromo-N-methyl Desloratadine
• CAS No.: 130642-57-8
• Molecular Formula: C₂₀H₂₁BrN₂
• Molecular Weight: 369.304
• DSSTox Substance ID: DTXSID80565001
• Mol file: 130642-57-8.mol

Synonyms:8-Deschloro-8-bromo-N-methyl Desloratadine;130642-57-8;13-bromo-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;8-Bromo-11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine;SCHEMBL14007275;DTXSID80565001

Chemical Property of 8-Deschloro-8-bromo-N-methyl Desloratadine

Chemical Property:

• PSA: 16.13000
• LogP: 4.40810
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 368.08881
• Heavy Atom Count: 23
• Complexity: 451

Purity/Quality:

97% ^*data from raw suppliers

8-Deschloro-8-bromo-N-methylDesloratadine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Br)CC1

Technology Process of 8-Deschloro-8-bromo-N-methyl Desloratadine

There total 5 articles about 8-Deschloro-8-bromo-N-methyl Desloratadine 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:

{3-[2-(3-Bromo-phenyl)-ethyl]-pyridin-2-yl}-(1-methyl-piperidin-4-yl)-methanone (130642-51-2) → 8-Bromo-11-(1-methyl-piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine (130642-57-8)

Guidance literature:

With trifluorormethanesulfonic acid; Heating;

DOI:10.1021/jm00105a069

Reference yield:

N-tert-butyl-3-methylpyridine-2-carboxamide (32998-95-1) → 8-Bromo-11-(1-methyl-piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine (130642-57-8)

Guidance literature:

Multi-step reaction with 4 steps

1: 1.) n-BuLi / 1.) THF, -40 deg C

2: POCl₃ / Heating

3: 2.) aq. HCl / 1.) THF, reflux

4: CF₃SO₃H / Heating

With hydrogenchloride; n-butyllithium; trifluorormethanesulfonic acid; trichlorophosphate;

DOI:10.1021/jm00105a069

Reference yield:

3-[2-(3-Bromo-phenyl)-ethyl]-pyridine-2-carbonitrile (130642-54-5) → 8-Bromo-11-(1-methyl-piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine (130642-57-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 2.) aq. HCl / 1.) THF, reflux

2: CF₃SO₃H / Heating

With hydrogenchloride; trifluorormethanesulfonic acid;

DOI:10.1021/jm00105a069

upstream raw materials:

{3-[2-(3-Bromo-phenyl)-ethyl]-pyridin-2-yl}-(1-methyl-piperidin-4-yl)-methanone

N-tert-butyl-3-methylpyridine-2-carboxamide

3-[2-(3-Bromo-phenyl)-ethyl]-pyridine-2-carbonitrile

3-[2-(3-Bromo-phenyl)-ethyl]-pyridine-2-carboxylic acid tert-butylamide

Downstream raw materials:

8-Bromo-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine

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