Methyl 2-amino-3-(4-chlorophenyl)propanoate

Base Information

• Chemical Name: Methyl 2-amino-3-(4-chlorophenyl)propanoate
• CAS No.: 23434-96-0
• Molecular Formula: C10H12 Cl N O2
• Molecular Weight: 213.664
• Hs Code.: 2922499990
• European Community (EC) Number: 245-661-8
• UNII: ZA5R0QT27X
• DSSTox Substance ID: DTXSID00946090
• Nikkaji Number: J55.185F
• Wikidata: Q27295205
• ChEMBL ID: CHEMBL1354719
• Mol file: 23434-96-0.mol

Synonyms:4-chlorophenylalanine methyl ester;4-chlorophenylalanine methyl ester, (DL)-isomer;4-chlorophenylalanine methyl ester, hydrochloride;4-chlorophenylalanine methyl ester, hydrochloride, (D)-isomer;4-chlorophenylalanine methyl ester, hydrochloride, (DL)-isomer;p-chlorophenylalanine methyl ester;para-chlorophenylalanine methyl ester

Chemical Property of Methyl 2-amino-3-(4-chlorophenyl)propanoate

Chemical Property:

• Boiling Point: 296.3°Cat760mmHg
• PKA: 6.95±0.33(Predicted)
• Flash Point: 133°C
• PSA: 52.32000
• Density: g/cm³
• LogP: 2.08310
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 213.0556563
• Heavy Atom Count: 14
• Complexity: 191

Purity/Quality:

98%min ^*data from raw suppliers

Methyl2-amino-3-(4-chlorophenyl)propanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C(CC1=CC=C(C=C1)Cl)N

Technology Process of Methyl 2-amino-3-(4-chlorophenyl)propanoate

There total 10 articles about Methyl 2-amino-3-(4-chlorophenyl)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: 100.0%

→ H69/17 (23434-96-0,24561-03-3)

Guidance literature:

With thionyl chloride; for 2h; Reflux;

Reference yield: 96.0%

(E)-methyl 3-(4-chlorophenyl)-2-(hydroxyimino)propanoate (1332883-27-8) → H69/17 (23434-96-0,24561-03-3)

Guidance literature:

With iron; zinc; In formic acid; at 50 - 65 ℃; for 2h;

DOI:10.1039/c3gc42432d

Reference yield: 61.0%

3-(4-chlorophenyl)-2-(N-hydroxyimino)propanoic acid → H69/17 (23434-96-0,24561-03-3)

Guidance literature:

With sodium hydrogensulfate monohydrate; molybdenum(V) chloride; sodium cyanoborohydride; In ethanol; for 1h; Reflux;

DOI:10.1055/s-0034-1379168

upstream raw materials:

(E)-methyl 3-(4-chlorophenyl)-2-(hydroxyimino)propanoate

p-chlorobenzenediazonium tetrafluoroborate

methyl 3-(4-chlorophenyl)-2-oxopropanoate

methyl 3-acetoxy-3-(4-chlorophenyl)-2-methylenepropanoate

Downstream raw materials:

N-tert-butyloxycarbonyl-N-methyl-4-chlorophenylalanine methyl ester

2-(N-tert-butyloxycarbonyl-N-methyl)-amino-3-(4-chlorophenyl)-propionaldehyde

Refernces

• 1、 -. "HETEROCYCLIC COMPOUNDS USEFUL IN THE TREATMENT OF DISEASE". Paragraph 0598; 0689. . Retrieved 2016/02/18.
• 2、 De Salas, Cristina,Heinrich, Markus R.. "Fixation and recycling of nitrogen monoxide through carbonitrosation reactions". supporting information. p. 2982 - 2987. Retrieved 2014/06/10.