Tert-butyl 3-aminopropanoate

Base Information

• Chemical Name: Tert-butyl 3-aminopropanoate
• CAS No.: 15231-41-1
• Molecular Formula: C7H15NO2
• Molecular Weight: 145.202
• Hs Code.: 2922499990
• European Community (EC) Number: 812-584-1
• DSSTox Substance ID: DTXSID60400603
• Nikkaji Number: J1.029.953E
• Wikidata: Q72510866
• Mol file: 15231-41-1.mol

Synonyms:tert-butyl 3-aminopropanoate;15231-41-1;Boc-C2-NH2;3-amino-propionic acid tert-butyl ester;MFCD06212562;3-Aminopropionic acid tert-butyl ester;beta-alanine tert-butyl ester;H-beta-Ala-OtBu;tert-Butyl A-alaninate;beta-alanine t-butylester;tert-butyl beta-alaninate;t-butyl 3-aminopropionate;a-alanine tert-butyl ester;beta-alanine t-butyl ester;b-Alanine tert-butyl ester;tert-butyl3-aminopropanoate;tert-butyl 3-aminopropionate;tert-butyl-3-aminopropionate;beta-alanine-tert-butyl ester;SCHEMBL132540;beta-alanine tert.-butyl ester;1,1-dimethylethyl beta-alaninate;DTXSID60400603;ZJXHVYSDMUKUCA-UHFFFAOYSA-N;STK503778;AKOS008140764;CS-W018756;HY-W017970;SB33827;DS-18472;SY102377;AM20120548;BB 0255109;EN300-84873;Y10345;10.14272/ZJXHVYSDMUKUCA-UHFFFAOYSA-N.1;10.14272/ZJXHVYSDMUKUCA-UHFFFAOYSA-N.2;A884030;doi:10.14272/ZJXHVYSDMUKUCA-UHFFFAOYSA-N.1;doi:10.14272/ZJXHVYSDMUKUCA-UHFFFAOYSA-N.2

Chemical Property of Tert-butyl 3-aminopropanoate

Chemical Property:

• Boiling Point: 192.3 °C at 760 mmHg
• PKA: 8.67±0.10(Predicted)
• Flash Point: 63.7 °C
• PSA: 52.32000
• Density: 0.959 g/cm³
• LogP: 1.37720
• Storage Temp.: Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 145.110278721
• Heavy Atom Count: 10
• Complexity: 115

Purity/Quality:

98%,99%, ^*data from raw suppliers

tert-Butyl 3-Aminopropanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)CCN
• Uses: tert-Butyl 3-Aminopropanoate is an intermediate useful in the synthesis of rac-3-Oxo Atorvastatin Sodium Salt (O847150), which is a byproduct impurity of Atorvastatin Calcium (A791750), a selective, competitive HMG-CoA reductase inhibitor. Atorvastatin is the only drug in its class specfically indicated for lowering both elevated LDL-cholesterol and triglyceinhibitorrides in patients with hypercholesterolemia.

Technology Process of Tert-butyl 3-aminopropanoate

There total 7 articles about Tert-butyl 3-aminopropanoate 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: 76.0%

tert-butyl 3-(benzylamino)propanoate (102124-10-7) → tert-butyl 3-aminopropanoate (15231-41-1)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; for 23h; under 760.051 Torr;

DOI:10.1002/ejoc.201101645

Reference yield: 55.0%

3-(((benzyloxy)carbonyl)amino)propionic tert-butyl ester (18605-26-0) → tert-butyl 3-aminopropanoate (15231-41-1)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethanol; for 24h;

DOI:10.1021/acsmedchemlett.9b00025

Reference yield:

cyanoacetic acid tert-butyl ester (1116-98-9) → tert-butyl 3-aminopropanoate (15231-41-1)

Guidance literature:

With ammonia; hydrogen; In methanol; at 55 ℃; for 6h; under 37503.8 Torr; Reagent/catalyst; Solvent; Pressure; Temperature; Sealed tube;

upstream raw materials:

3-(((benzyloxy)carbonyl)amino)propionic tert-butyl ester

isobutene

3-amino propanoic acid

tert-butyl 3-aminopropanoate hydrochloride

Downstream raw materials:

tert-butyl N-<(2-fluoro-5-nitrophenyl)methyl>-3-aminopropionate

tert-butyl 3-[3-(8-BOC-aminoimidazo[1,2-a]pyridin-2-yl)benzamido]propionate

C₂₉H₂₈F₃N₃O₄

C₂₆H₃₆N₂O₇

Refernces

• 1、 -. "Compound for targeted ubiquitination degradation of ERRalpha protein and pharmaceutical composition and application thereof". Paragraph 0234-0235; 0239-0241. . Retrieved 2020/06/20.
• 2、 -. "Preparation method for beta-alanine t-butyl ester hydrochloride". Paragraph 0022; 0023. . Retrieved 2016/10/10.