(3S)-3-azaniumyl-4-(4-chlorophenyl)butanoate

Base Information

• Chemical Name: (3S)-3-azaniumyl-4-(4-chlorophenyl)butanoate
• CAS No.: 270596-41-3
• Molecular Formula: C10H12ClNO2^.HCl
• Molecular Weight: 250.12
• Mol file: 270596-41-3.mol

Synonyms:

Chemical Property of (3S)-3-azaniumyl-4-(4-chlorophenyl)butanoate

Chemical Property:

• Vapor Pressure: 8.13E-06mmHg at 25°C
• Refractive Index: 1.577
• Boiling Point: 360.2°Cat760mmHg
• PKA: 3.76±0.10(Predicted)
• Flash Point: 171.6°C
• PSA: 63.32000
• Density: 1.287g/cm³
• LogP: 3.18680
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 213.0556563
• Heavy Atom Count: 14
• Complexity: 185

Purity/Quality:

98%min ^*data from raw suppliers

4-Chloro-L-beta-homophenylalanine hydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CC(CC(=O)[O-])[NH3+])Cl
• Isomeric SMILES: C1=CC(=CC=C1C[C@@H](CC(=O)[O-])[NH3+])Cl

Technology Process of (3S)-3-azaniumyl-4-(4-chlorophenyl)butanoate

There total 4 articles about (3S)-3-azaniumyl-4-(4-chlorophenyl)butanoate 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: 88.0%

C18H24ClNO5S → (S)-3-amino-4-(4-chlorophenyl)butanoic acid (270596-41-3,678969-20-5,678969-21-6)

Guidance literature:

With hydrogenchloride; In methanol; at 20 ℃;

Reference yield:

4-chlorophenylacetic Acid (1878-66-6) → (S)-3-amino-4-(4-chlorophenyl)butanoic acid (270596-41-3,678969-20-5,678969-21-6)

Guidance literature:

Multi-step reaction with 4 steps

1.1: pivaloyl chloride; dmap; N-ethyl-N,N-diisopropylamine / acetonitrile / 0.75 h / 20 °C / Cooling with ice

1.2: 45 °C

2.1: acetonitrile / 65 °C / Cooling with ice

3.1: sodium tetrahydroborate; ethanol / 65 °C / Cooling with ice

4.1: hydrogenchloride / methanol / 20 °C

With hydrogenchloride; dmap; sodium tetrahydroborate; ethanol; pivaloyl chloride; N-ethyl-N,N-diisopropylamine; In methanol; acetonitrile;

Reference yield:

5-[2-(4-chlorophenyl)-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (1035695-08-9) → (S)-3-amino-4-(4-chlorophenyl)butanoic acid (270596-41-3,678969-20-5,678969-21-6)

Guidance literature:

Multi-step reaction with 3 steps

1: acetonitrile / 65 °C / Cooling with ice

2: sodium tetrahydroborate; ethanol / 65 °C / Cooling with ice

3: hydrogenchloride / methanol / 20 °C

With hydrogenchloride; sodium tetrahydroborate; ethanol; In methanol; acetonitrile;

upstream raw materials:

4-chlorophenylacetic Acid

5-[2-(4-chlorophenyl)-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

Downstream raw materials:

N-(9-fluorenylmethyloxycarbonyl)-L-β-homo-p-chlorophenylalanine

Refernces