Chlorothen

Base Information

• Chemical Name: Chlorothen
• CAS No.: 148-65-2
• Molecular Formula: C₁₄H₁₈ClN₃S
• Molecular Weight: 295.836
• Hs Code.: 2942000000
• UNII: Y6068K376I
• DSSTox Substance ID: DTXSID5074848
• Nikkaji Number: J46.565H
• Wikipedia: Chlorothen
• Wikidata: Q5103211
• NCI Thesaurus Code: C83621
• ChEMBL ID: CHEMBL2110628
• Mol file: 148-65-2.mol

Synonyms:chlorothen;chlorothen citrate

Chemical Property of Chlorothen

Chemical Property:

• Vapor Pressure: 6.83E-07mmHg at 25°C
• Melting Point: 25°C
• Refractive Index: 1.6100 (estimate)
• Boiling Point: 408.8°Cat760mmHg
• PKA: pKa 8.4 (Uncertain)
• Flash Point: 201°C
• PSA: 47.61000
• Density: 1.234g/cm³
• LogP: 3.36470
• Water Solubility.: 2.012g/L(37.5 oC)
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 295.0909965
• Heavy Atom Count: 19
• Complexity: 265

Purity/Quality:

99%, ^*data from raw suppliers

CHLOROPYRILENE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)CCN(CC1=CC=C(S1)Cl)C2=CC=CC=N2

Technology Process of Chlorothen

There total 5 articles about Chlorothen 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:

2-Chloro-5-(chloromethyl)thiophene (23784-96-5) + N,N-dimethyl-N'-(pyridine-2-yl)ethane-1,2-diamine (23826-72-4) → Chlorothen (148-65-2)

Guidance literature:

With sodium amide; toluene;

DOI:10.1021/ja01198a521

Reference yield:

2-Chloro-5-(chloromethyl)thiophene (23784-96-5) → Chlorothen (148-65-2)

Guidance literature:

Multi-step reaction with 2 steps

2: 2,6-dimethyl-pyridine

With 2,6-dimethylpyridine;

DOI:10.1021/jo01154a005

Reference yield:

2-chloropyridine (109-09-1) + N'-(5-chloro-[2]thienylmethyl)-N,N-dimethyl-ethylenediamine → Chlorothen (148-65-2)

Guidance literature:

With 2,6-dimethylpyridine;

DOI:10.1021/jo01154a005

upstream raw materials:

2-chloropyridine

2-Chloro-5-(chloromethyl)thiophene

N,N-dimethyl-N'-(pyridine-2-yl)ethane-1,2-diamine

2-aminopyridine