4-Piperidinol, 1-((5-chloro-2-oxo-3(2H)-benzothiazolyl)acetyl)-

Base Information

• Chemical Name: 4-Piperidinol, 1-((5-chloro-2-oxo-3(2H)-benzothiazolyl)acetyl)-
• CAS No.: 36857-46-2
• Molecular Formula: C₁₄H₁₅ClN₂O₃S
• Molecular Weight: 326.804
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10190345
• Nikkaji Number: J431.074H
• Wikidata: Q83062707
• Mol file: 36857-46-2.mol

Synonyms:5-choro-3-(4-hydroxypiperidinocarbonylmethyl)benzothiazoline-2-one;HPR 611;HPR-611

Chemical Property of 4-Piperidinol, 1-((5-chloro-2-oxo-3(2H)-benzothiazolyl)acetyl)-

Chemical Property:

• Vapor Pressure: 1.89E-14mmHg at 25°C
• Boiling Point: 583.3°Cat760mmHg
• Flash Point: 306.6°C
• PSA: 90.78000
• Density: 1.49g/cm³
• LogP: 1.63760
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 326.0491912
• Heavy Atom Count: 21
• Complexity: 428

Purity/Quality:

HPR-611 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CN(CCC1O)C(=O)CN2C3=C(C=CC(=C3)Cl)SC2=O

Technology Process of 4-Piperidinol, 1-((5-chloro-2-oxo-3(2H)-benzothiazolyl)acetyl)-

There total 4 articles about 4-Piperidinol, 1-((5-chloro-2-oxo-3(2H)-benzothiazolyl)acetyl)- 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: 58.89%

4-HYDROXYPIPERIDINE (5382-16-1) + (5-chloro-2-benzothiazolinon-3-yl)acetyl chloride (27008-76-0) → 3-(4-Hydroxypiperidino)carbonylmethyl-5-chlor-2-benzothiazolinon (36857-46-2)

Guidance literature:

With sodium carbonate; In tetrahydrofuran; Heating;

DOI:10.1002/1521-4184(200010)333:10<337::AID-ARDP337>3.0.CO;2-A

Reference yield:

2-(5-chloro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetic acid (54769-25-4) → 3-(4-Hydroxypiperidino)carbonylmethyl-5-chlor-2-benzothiazolinon (36857-46-2)

Guidance literature:

Multi-step reaction with 2 steps

1: SOCl₂ / benzene / 3 h / Heating

2: 58.89 percent / Na₂CO₃ / tetrahydrofuran / Heating

With thionyl chloride; sodium carbonate; In tetrahydrofuran; benzene;

DOI:10.1002/1521-4184(200010)333:10<337::AID-ARDP337>3.0.CO;2-A

Reference yield:

5-chloro-1,3-benzothiazol-2(3H)-one (20600-44-6) → 3-(4-Hydroxypiperidino)carbonylmethyl-5-chlor-2-benzothiazolinon (36857-46-2)

Guidance literature:

Multi-step reaction with 3 steps

1: NaOEt / ethanol / 4 h / Heating

2: SOCl₂ / benzene / 3 h / Heating

3: 58.89 percent / Na₂CO₃ / tetrahydrofuran / Heating

With thionyl chloride; sodium ethanolate; sodium carbonate; In tetrahydrofuran; ethanol; benzene;

DOI:10.1002/1521-4184(200010)333:10<337::AID-ARDP337>3.0.CO;2-A

upstream raw materials:

4-HYDROXYPIPERIDINE

(5-chloro-2-benzothiazolinon-3-yl)acetyl chloride

2-(5-chloro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetic acid

5-chloro-1,3-benzothiazol-2(3H)-one