(3S)-3-azaniumyl-3-(3-fluorophenyl)propanoate

Base Information

• Chemical Name: (3S)-3-azaniumyl-3-(3-fluorophenyl)propanoate
• CAS No.: 723284-79-5
• Molecular Formula: C9H10 F N O2
• Molecular Weight: 183.182
• Hs Code.: 2922499990
• Mol file: 723284-79-5.mol

Synonyms:

Chemical Property of (3S)-3-azaniumyl-3-(3-fluorophenyl)propanoate

Chemical Property:

• Vapor Pressure: 0.000353mmHg at 25°C
• Melting Point: 226-229 °C(Solv: water (7732-18-5); acetone (67-64-1))
• Refractive Index: 1.554
• Boiling Point: 305.7°C at 760 mmHg
• PKA: 3.61±0.10(Predicted)
• Flash Point: 138.7°C
• PSA: 63.32000
• Density: 1.289g/cm³
• LogP: 2.00050
• Storage Temp.: 2-8°C
• Sensitive.: Air Sensitive
• XLogP3: -1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 183.06955672
• Heavy Atom Count: 13
• Complexity: 181

Purity/Quality:

98% ^*data from raw suppliers

(S)-3-Amino-3-(3-fluoro-phenyl)-propionicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of (3S)-3-azaniumyl-3-(3-fluorophenyl)propanoate

There total 11 articles about (3S)-3-azaniumyl-3-(3-fluorophenyl)propanoate 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: 97.0%

tert-butyl (S)-3-amino-3-(3'-fluorophenyl)propanoate (1393363-73-9,309757-71-9) → (S)-3-amino-3-(3'-fluorophenyl)propanoic acid (723284-79-5,723284-81-9)

Guidance literature:

tert-butyl (S)-3-amino-3-(3'-fluorophenyl)propanoate; With hydrogenchloride; water; for 6h; Reflux;

With ammonium hydroxide; In water;

DOI:10.1016/j.tetasy.2012.07.001

Reference yield:

(+/-)-3-amino-3-(3-fluorophenyl)propanoic acid (117391-51-2,723284-81-9) → (R)-3-amino-3-(3-fluoro-phenyl)-propionic acid (723284-81-9) + (S)-3-amino-3-(3'-fluorophenyl)propanoic acid (723284-79-5,723284-81-9) + 3-Fluorocinnamic acid (20595-30-6) + L-3-fluorophenylalanine (19883-77-3,2629-54-1)

Guidance literature:

With phenylalanine ammonia α-lyase from Anabaena variabilis; phenylalanine ammonia lyase from Streptomyces maritimus; In aq. buffer; at 30 ℃; for 24h; pH=11; pH-value; enantioselective reaction; Resolution of racemate; Enzymatic reaction;

DOI:10.1002/adsc.201600894

Reference yield:

3-fluorophenylalanine (456-88-2,2629-54-1) → (S)-3-amino-3-(3'-fluorophenyl)propanoic acid (723284-79-5,723284-81-9) + 3-Fluorocinnamic acid (20595-30-6) + (R)-2-amino-3-(3-fluorophenyl)propionic acid (110117-84-5,2629-54-1)

Guidance literature:

With phenylalanine 2,3-aminomutase from Pantoea agglomerans; ammonium carbonate; at 20 ℃; for 20h; pH=8; enantioselective reaction; Enzymatic reaction;

DOI:10.1039/c6ra02964g

upstream raw materials:

ethyl (+/-)-3-amino-3-(3-fluorophenyl)propanoate hydrochloride

3-amino-3-(3-fluorophenyl)propionic acid methyl ester

tert-butyl (3S,αR)-3-[N-benzyl-N-(α-methylbenzyl)amino]-3-(3'-fluorophenyl)propanoate

tert-butyl (S)-3-amino-3-(3'-fluorophenyl)propanoate

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