4-(3-(Ethyl(3-(propylsulfinyl)propyl)amino)-2-hydroxypropoxy)benzonitrile

Base Information

• Chemical Name: 4-(3-(Ethyl(3-(propylsulfinyl)propyl)amino)-2-hydroxypropoxy)benzonitrile
• CAS No.: 123955-10-2
• Molecular Formula: C18H28 N2 O3 S
• Molecular Weight: 352.498
• NCI Thesaurus Code: C77828
• Pharos Ligand ID: FP3QHAU4FQ93
• Mol file: 123955-10-2.mol

Synonyms:4-(3-(ethyl(3-(propylsulfinyl)propyl)amino)-2-hydroxypropoxy)benzonitrile;almokalant;H 234-09

Chemical Property of 4-(3-(Ethyl(3-(propylsulfinyl)propyl)amino)-2-hydroxypropoxy)benzonitrile

Chemical Property:

• Vapor Pressure: 4.73E-14mmHg at 25°C
• Boiling Point: 574.8°Cat760mmHg
• Flash Point: 301.4°C
• PSA: 92.77000
• Density: 1.17g/cm³
• LogP: 3.03438
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 352.18206393
• Heavy Atom Count: 24
• Complexity: 402

Purity/Quality:

99% ^*data from raw suppliers

ALMOKALANT 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCS(=O)CCCN(CC)CC(COC1=CC=C(C=C1)C#N)O
• Isomeric SMILES: CCCS(=O)CCCN(CC)C[C@H](COC1=CC=C(C=C1)C#N)O

Technology Process of 4-(3-(Ethyl(3-(propylsulfinyl)propyl)amino)-2-hydroxypropoxy)benzonitrile

There total 10 articles about 4-(3-(Ethyl(3-(propylsulfinyl)propyl)amino)-2-hydroxypropoxy)benzonitrile 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:

ethyl(3-(S*)-propylsulfinyl)propylamine + 4-[(2R)-oxiranylmethoxy]benzonitrile (70987-79-0) → almokalant (123955-10-2)

Guidance literature:

With sodium hydroxide; In hydrogenchloride;

Reference yield:

ethyl (3-(S*)-propylsulfinyl)propylamine + 4-[(2R)-oxiranylmethoxy]benzonitrile (70987-79-0) → almokalant (123955-10-2)

Guidance literature:

With sodium hydroxide; In hydrogenchloride;

Reference yield:

4-[3-[ethyl[3-(propylthio)propyl]amino]-2-hydroxypropoxy]-benzonitrile (123955-09-9) → almokalant (123955-10-2)

Guidance literature:

With toluene-4-sulfonic acid; 3-chloro-benzenecarboperoxoic acid; In ethanol; dichloromethane;

upstream raw materials:

propylamine

4-[(2R)-oxiranylmethoxy]benzonitrile

4-[(2S)-Oxiranylmethoxy]benzonitrile

4-[3-[ethyl[3-(propylthio)propyl]amino]-2-hydroxypropoxy]-benzonitrile