(s)-3-Amino-3-(3-methyl-phenyl)-propionic acid

Base Information

• Chemical Name: (s)-3-Amino-3-(3-methyl-phenyl)-propionic acid
• CAS No.: 701907-44-0
• Molecular Formula: C₁₀H₁₃NO₂
• Molecular Weight: 179.219
• Hs Code.: 2922498590
• European Community (EC) Number: 674-836-5
• DSSTox Substance ID: DTXSID30426158
• Wikidata: Q76393615
• Mol file: 701907-44-0.mol

Synonyms:701907-44-0;(S)-3-Amino-3-(m-tolyl)propanoic acid;(s)-3-amino-3-(3-methyl-phenyl)-propionic acid;(3S)-3-amino-3-(3-methylphenyl)propanoic acid;(s)-3-(m-tolyl)-beta-alanine;(s)-3-amino-3-(3-methylphenyl)propionic acid;(s)-3-amino-3-m-tolyl-propionic acid;(S)-3-Amino-3-(m-tolyl)propanoicacid;h-beta-phe(3-me)-oh;S-3-Amino-3-(3-methyl-phenyl)-propionic acid;(S)- -(m-Tolyl)alanine;(s)-beta-(m-tolyl)alanine;h-d-phg(3-me)-(c*ch2)oh;DTXSID30426158;MFCD04113692;AKOS010393199;AC-25393;AS-38520;CS-0135740;(S)-3-AMINO-3-M-TOLYLPROPANOIC ACID;(S)-3-amino-3-(3-methylphenyl)propanoic acid;EN300-1286877;(s)-3-amino-3-(3-methyl-phenyl)-propanoic acid;A902154;Benzenepropanoic acid, b-amino-3-methyl-, (bS)-;benzenepropanoic acid, beta-amino-3-methyl-, (betas)-;(S)-3-amino-3-(3-methyl-phenyl)-propionic acid, AldrichCPR

Chemical Property of (s)-3-Amino-3-(3-methyl-phenyl)-propionic acid

Chemical Property:

• Vapor Pressure: 0.000116mmHg at 25°C
• Refractive Index: 1.567
• Boiling Point: 322.3°C at 760 mmHg
• PKA: 3.71±0.10(Predicted)
• Flash Point: 148.7°C
• PSA: 63.32000
• Density: 1.163g/cm³
• LogP: 2.16980
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: -1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 179.094628657
• Heavy Atom Count: 13
• Complexity: 182

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)C(CC(=O)O)N
• Isomeric SMILES: CC1=CC(=CC=C1)[C@H](CC(=O)O)N

Technology Process of (s)-3-Amino-3-(3-methyl-phenyl)-propionic acid

There total 4 articles about (s)-3-Amino-3-(3-methyl-phenyl)-propionic acid 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:

(R,S)-3-amino-3-(3-methylphenyl)propionic acid (68208-17-3,748128-33-8) → (S)-3-amino-3-(3-methyl-phenyl)-propionic acid (701907-44-0,748128-33-8)

Guidance literature:

With phenylalanine aminomutase from T_. chinesis; phenylalanine ammonia lyase from R_. toruloides; In glycerol; at 37 ℃; for 96h; pH=8.8; optical yield given as %ee; enantioselective reaction; aq. phosphate buffer; Enzymatic reaction;

DOI:10.1002/adsc.201000035

Reference yield:

ethyl m-toluoylacetate (33166-79-9) → (S)-3-amino-3-(3-methyl-phenyl)-propionic acid (701907-44-0,748128-33-8)

Guidance literature:

With glutamate dehydrogenase; transaminase; L-glutamic acid; mutant formate dehydrogenase; ammonium formate; NADPH; Candida rugosa lipase; In aq. phosphate buffer; at 37 ℃; for 24h; pH=7; Reagent/catalyst; enantioselective reaction; Enzymatic reaction;

DOI:10.1002/cctc.201802048

Reference yield:

3-methylcinnamic acid (3029-79-6) → (S)-3-amino-3-(3-methyl-phenyl)-propionic acid (701907-44-0,748128-33-8) + (S)-2-amino-3-(3-methylphenyl)propionic acid (2283-42-3)

Guidance literature:

With ammonium bisulphate; EncP wild type enzyme; at 55 ℃; for 22h; pH=8.3; stereoselective reaction; Enzymatic reaction;

DOI:10.1021/jacs.5b07326

upstream raw materials:

(R,S)-3-amino-3-(3-methylphenyl)propionic acid

3-methylcinnamic acid

ethyl m-toluoylacetate

Downstream raw materials:

(S)-3-{[1-(2-fluoro-phenyl)-5-hydroxy-1H-pyrazole-3-carbonyl]-amino}-3-m-tolyl-propionic acid