3-Amino-3-(4-isopropylphenyl)propionic acid

Base Information

• Chemical Name: 3-Amino-3-(4-isopropylphenyl)propionic acid
• CAS No.: 117391-53-4
• Molecular Formula: C12H17NO2
• Molecular Weight: 207.272
• Hs Code.: 2922498590
• DSSTox Substance ID: DTXSID60377386
• Mol file: 117391-53-4.mol

Synonyms:117391-53-4;3-Amino-3-(4-isopropylphenyl)propionic acid;3-amino-3-(4-isopropylphenyl)propanoic acid;3-amino-3-(4-propan-2-ylphenyl)propanoic acid;3-amino-3-[4-(propan-2-yl)phenyl]propanoic acid;3-Amino-3-(4-isopropylphenyl)-propionic acid;MFCD02663184;Bionet2_001361;SCHEMBL6965546;DTXSID60377386;XRDCVKSGZNDEDT-UHFFFAOYSA-N;HMS1367N19;3-(4-Isopropylphenyl)-beta-alanine;BBL012152;STK803073;AKOS000183929;AKOS016045550;AB12019;AB35817;AB35818;CS-W002944;SY013378;3-Amino-3-(4-isopropylphenyl)propanoicacid;3-Amino-3-(4-isopropylphenyl)propionicacid;BB 0249703;FT-0642872;EN300-90490;3-Amino-3-(4-isopropyl-phenyl)-propionic acid;Propionic acid, 3-amino-3-(4-isopropylphenyl)-;7R-0625;A893378;J-511577;Benzenepropanoic acid, beta-amino-4-(1-methylethyl)-;Z57465998;(3S)-3-AMINO-3-[4-(METHYLETHYL)PHENYL]PROPANOIC ACID

Chemical Property of 3-Amino-3-(4-isopropylphenyl)propionic acid

Chemical Property:

• Vapor Pressure: 3.52E-05mmHg at 25°C
• Refractive Index: 1.548
• Boiling Point: 339.6 °C at 760mmHg
• Flash Point: 159.2 °C
• PSA: 63.32000
• Density: 1.103g/cm³
• LogP: 2.98480
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 207.125928785
• Heavy Atom Count: 15
• Complexity: 208

Purity/Quality:

97% ^*data from raw suppliers

3-Amino-3-(4-isopropylphenyl)propionicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Amino-3-(4-isopropylphenyl)propionic acid

There total 1 articles about 3-Amino-3-(4-isopropylphenyl)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: 60.0%

malonic acid (141-82-2) + (4-isopropylbenzaldehyde) (122-03-2) → 3-amino-3-(4-isopropyl-phenyl)-propionic acid (117391-53-4)

Guidance literature:

With ammonium acetate; In ethanol; for 3h; Reflux;

DOI:10.1021/jo901833y

Reference yield:

methanol (67-56-1) + 3-amino-3-(4-isopropyl-phenyl)-propionic acid (117391-53-4) → C13H19NO2

Guidance literature:

With thionyl chloride; at 65 ℃; for 6h;

DOI:10.1016/j.bmc.2014.11.036

Reference yield:

3-amino-3-(4-isopropyl-phenyl)-propionic acid (117391-53-4) → 3-(4-Isopropyl-phenyl)-3-(2,2,2-trifluoro-acetylamino)-propionyl chloride (117291-36-8)

Guidance literature:

Multi-step reaction with 2 steps

1: trifluoroacetic acid / 0.5 h / Heating

2: thionyl chloride / benzene / 0.5 h / Heating

With thionyl chloride; trifluoroacetic acid; In benzene;

upstream raw materials:

malonic acid

(4-isopropylbenzaldehyde)

Downstream raw materials:

3-(4-Isopropyl-phenyl)-3-(2,2,2-trifluoro-acetylamino)-propionic acid

3-(4-Isopropyl-phenyl)-3-(2,2,2-trifluoro-acetylamino)-propionyl chloride

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