Methyl 3-fluoro-D-alaninate

Base Information

• Chemical Name: Methyl 3-fluoro-D-alaninate
• CAS No.: 76312-98-6
• Molecular Formula: C4H8 F N O2
• Molecular Weight: 121.111
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID00561909
• Wikidata: Q82445836
• Mol file: 76312-98-6.mol

Synonyms:76312-98-6;Methyl 3-fluoro-D-alaninate;methyl (2S)-2-amino-3-fluoropropanoate;SCHEMBL11852151;DTXSID00561909;D-Alanine,3-fluoro-,methyl ester;AKOS006285196;(S)-Methyl 2-amino-3-fluoropropanoate;CS-0435434;EN300-7165939

Chemical Property of Methyl 3-fluoro-D-alaninate

Chemical Property:

• Boiling Point: 146.4±20.0 °C(Predicted)
• PKA: 5.94±0.29(Predicted)
• PSA: 52.32000
• Density: 1.126±0.06 g/cm3(Predicted)
• LogP: 0.15650
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 121.05390666
• Heavy Atom Count: 8
• Complexity: 86.1

Purity/Quality:

99% ^*data from raw suppliers

3-FLUORO-D-ALANINE METHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C(CF)N
• Isomeric SMILES: COC(=O)[C@@H](CF)N

Technology Process of Methyl 3-fluoro-D-alaninate

There total 1 articles about Methyl 3-fluoro-D-alaninate 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:

methanol (67-56-1) + (R)-3-fluoroalanine (35455-21-1,43163-93-5) → 3-fluoro-L-alanine methyl ester (76312-98-6)

Guidance literature:

With hydrogenchloride;

DOI:10.1016/S0040-4039(00)97608-1

Reference yield: 65.0%

3-fluoro-L-alanine methyl ester (76312-98-6) → (R)-3-fluoroalanine (35455-21-1,43163-93-5)

Guidance literature:

With hydrogenchloride; at 100 ℃; for 1h;

Reference yield: 63.0%

3-fluoro-D-alanine methyl ester (76312-98-6) → (S)-3-fluoroalanine (35455-20-0,43163-93-5)

Guidance literature:

With hydrogenchloride; at 100 ℃; for 1h;

upstream raw materials:

methanol

(R)-3-fluoroalanine

Downstream raw materials:

(R)-3-fluoroalanine

3-fluoroalanine

(S)-3-fluoroalanine

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