methyl (3S)-3-amino-3-phenylpropanoate

Base Information

• Chemical Name: methyl (3S)-3-amino-3-phenylpropanoate
• CAS No.: 37088-66-7
• Molecular Formula: C10H13NO2
• Molecular Weight: 179.219
• Hs Code.: 2922499990
• European Community (EC) Number: 695-001-1
• UNII: Y747B94QF9
• DSSTox Substance ID: DTXSID20354971
• Nikkaji Number: J740.827G
• Wikidata: Q72487282
• Mol file: 37088-66-7.mol

Synonyms:37088-66-7;(S)-Methyl 3-amino-3-phenylpropanoate;methyl (3S)-3-amino-3-phenylpropanoate;Methyl (S)-3-amino-3-phenylpropanoate;(S)-3-Amino-3-phenyl propionic acid methylester;methyl (3S)-3-amino-3-phenylpropionate;(S)-Methyl3-amino-3-phenylpropanoate;SCHEMBL167043;DTXSID20354971;XKIOBYHZFPTKCZ-VIFPVBQESA-N;Y747B94QF9;AMY12565;BCP28028;MFCD08056711;AKOS010394929;AKOS015853929;DS-4274;methyl(3s)-3-amino-3-phenylpropanoate;Methyl (S)-3-amino-3-phenylpropionate;(3S)-Methyl-3-amino-3-phenylpropionate;Methyl-(3S)-3-amino-3-phenylpropanoate;AC-25863;Methyl(S)-3-acetamido-3-phenylpropanoate;Methyl (betaS)-beta-aminobenzenepropanoate;CS-0031374;34-DIHYDRO-2H-PYRAN-2-CARBOXALDEHYDE;EN300-146153;N12567;(S)-3-Amino-3-phenyl-propionic acid methyl ester;BENZENEPROPANOIC ACID, BETA-AMINO-, METHYL ESTER, (BETAS)-

Chemical Property of methyl (3S)-3-amino-3-phenylpropanoate

Chemical Property:

• Boiling Point: 283.0±28.0 °C(Predicted)
• PKA: 7.68±0.10(Predicted)
• PSA: 52.32000
• Density: 1.098±0.06 g/cm3(Predicted)
• LogP: 1.94980
• Storage Temp.: -20?C Freezer, Under Inert Atmosphere
• Solubility.: Chloroform, Dichloromethane, Ethyl Acetate, Methanol
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 179.094628657
• Heavy Atom Count: 13
• Complexity: 164

Purity/Quality:

99% ^*data from raw suppliers

Methyl(3S)-3-Amino-3-phenylpropanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CC(C1=CC=CC=C1)N
• Isomeric SMILES: COC(=O)C[C@@H](C1=CC=CC=C1)N
• Uses: Methyl (3S)-3-Amino-3-phenylpropanoate (cas# 37088-66-7) is a compound useful in organic synthesis.

Technology Process of methyl (3S)-3-amino-3-phenylpropanoate

There total 59 articles about methyl (3S)-3-amino-3-phenylpropanoate 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: 97.6%

(Z)-3-amino-3-phenylacrylic acid methyl ester (86971-60-0) → (3S)-methyl 3-amino-3-phenylpropanoate (37088-66-7)

Guidance literature:

With di-μ-chloro-bis(1,5-cyclooctadiene)dirhodium; [1'-P(4-CF₃Ph)2-2'-(R)-CH(Me)-P(t-Bu)2]ferrocene; hydrogen; In 2,2,2-trifluoroethanol; at 50 ℃; for 6h; under 5171.48 Torr;

DOI:10.1021/ja047901i

Reference yield: 95.0%

methanol (67-56-1) + (S)-3-amino-3-phenylpropanoic acid (614-19-7,3646-50-2,13921-90-9,40856-44-8) → (3S)-methyl 3-amino-3-phenylpropanoate (37088-66-7)

Guidance literature:

With thionyl chloride; Heating;

DOI:10.1039/c39930001153

Reference yield: 95.0%

methyl (S)-3-(benzhydrylamino)-3-phenylpropionate (163083-81-6) → (3S)-methyl 3-amino-3-phenylpropanoate (37088-66-7)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol; at 25 ℃; for 2.5h; under 760 Torr;

DOI:10.1246/bcsj.71.1221

upstream raw materials:

methanol

(S)-3-amino-3-phenylpropanoic acid

methyl 3-amino-3-phenylpropanoate

chloro-trimethyl-silane

Downstream raw materials:

(+)-(2S)-2,6,7,8-tetrahydro-2-phenyl-3H-pyrrolo<1,2-a>pyrimidin-4-one

(S)-3-amino-3-phenylpropanoic acid

(S)-(-)-β-Phenyl-β-alanine hydrochloride

(S)-3-[(4-Methoxy-benzyl)-(toluene-4-sulfonyl)-amino]-3-phenyl-propionic acid methyl ester