Einecs 248-101-0

Base Information

• Chemical Name: Einecs 248-101-0
• CAS No.: 26910-17-8
• Molecular Formula: C12H21N3O5
• Molecular Weight: 287.316
• Hs Code.: 2924199090
• NSC Number: 334327
• DSSTox Substance ID: DTXSID20949705
• Mol file: 26910-17-8.mol

Synonyms:DTXSID20949705;EINECS 248-101-0;NSC334327;AKOS022142546;NSC 334327;NSC-334327;FT-0771329;2-[(1-Hydroxyethylidene)amino]-N-{1-hydroxy-1-[(1-methoxy-1-oxopropan-2-yl)imino]propan-2-yl}propanimidic acid

Chemical Property of Einecs 248-101-0

Chemical Property:

• Vapor Pressure: 1.44E-13mmHg at 25°C
• Refractive Index: 1.475
• Boiling Point: 582.7 °C at 760 mmHg
• PKA: 13.34±0.46(Predicted)
• Flash Point: 306.2 °C
• PSA: 113.60000
• Density: 1.153 g/cm³
• LogP: -0.13390
• Storage Temp.: −20°C
• XLogP3: -1.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 287.14812078
• Heavy Atom Count: 20
• Complexity: 397

Purity/Quality:

99% ^*data from raw suppliers

Ac-Ala-Ala-Ala-OMe ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=O)NC(C)C(=O)NC(C)C(=O)OC)NC(=O)C

Technology Process of Einecs 248-101-0

There total 5 articles about Einecs 248-101-0 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: 83.0%

acetic anhydride (108-24-7) + H-Ala3-OMe*HCl (41036-27-5) → N-acetyltri-L-alanyl methyl ester (26910-17-8)

Guidance literature:

In pyridine; for 3h; Ambient temperature;

Reference yield:

benzyloxycarbonyl-L-alanyl-L-alanine (16012-70-7) → N-acetyltri-L-alanyl methyl ester (26910-17-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 87 percent / NEt₃, ethyl chlorocarbonate / tetrahydrofuran; dimethylformamide / 1.) -10 deg C, pH 7.5, 1 h; 2.) 4 deg C, overnight

2: 100 percent / 2 N HCl, H₂ / Pd / methanol

3: 83 percent / pyridine / 3 h / Ambient temperature

With hydrogenchloride; hydrogen; chloroformic acid ethyl ester; triethylamine; palladium; In tetrahydrofuran; pyridine; methanol; N,N-dimethyl-formamide;

Reference yield:

N-[(benzyloxy)carbonyl]-L-alanyl-L-alanyl-L-alanine methyl ester (3057-69-0) → N-acetyltri-L-alanyl methyl ester (26910-17-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 100 percent / 2 N HCl, H₂ / Pd / methanol

2: 83 percent / pyridine / 3 h / Ambient temperature

With hydrogenchloride; hydrogen; palladium; In pyridine; methanol;

upstream raw materials:

acetic anhydride

H-Ala₃-OMe*HCl

benzyloxycarbonyl-L-alanyl-L-alanine

N-[(benzyloxy)carbonyl]-L-alanyl-L-alanyl-L-alanine methyl ester

Downstream raw materials:

Ac-Ala₃OH

Refernces

• 1、 Jahreis, Guenther,Fittkau, Siegfried. "Thermitase - A Thermostable Serine Protease. I. Synthesis of Alanine Peptide Esters as Substrates of the Enzyme". . p. 35 - 40. Retrieved 2007/10/02.