Einecs 221-313-0

Base Information

• Chemical Name: Einecs 221-313-0
• CAS No.: 3065-23-4
• Molecular Formula: C19H18 Cl3 N O4
• Molecular Weight: 430.715
• European Community (EC) Number: 221-313-0
• DSSTox Substance ID: DTXSID30952907
• Mol file: 3065-23-4.mol

Synonyms:3065-23-4;2,4,5-Trichlorophenyl N-((benzyloxy)carbonyl)-L-valinate;EINECS 221-313-0;DTXSID30952907;2,4,5-Trichlorophenyl N-[(benzyloxy)(hydroxy)methylidene]valinate

Chemical Property of Einecs 221-313-0

Chemical Property:

• Vapor Pressure: 1.71E-12mmHg at 25°C
• Boiling Point: 558.2°Cat760mmHg
• PKA: 10.59±0.46(Predicted)
• Flash Point: 291.4°C
• PSA: 64.63000
• Density: 1.349g/cm³
• LogP: 5.89410
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 429.030141
• Heavy Atom Count: 27
• Complexity: 499

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(C(=O)OC1=CC(=C(C=C1Cl)Cl)Cl)NC(=O)OCC2=CC=CC=C2

Technology Process of Einecs 221-313-0

There total 2 articles about Einecs 221-313-0 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:

(S)-N-(benzyloxycarbonyl)valine (1149-26-4) + 2,4,5-trichlorophenol (95-95-4) → Z-Val-OCp (3065-23-4)

Guidance literature:

With dicyclohexyl-carbodiimide;

DOI:10.1002/hlca.19630460516

Reference yield:

→ Z-Val-OCp (3065-23-4)

Guidance literature:

Ester I, Z-Val;

Reference yield: 68.0%

Z-Val-OCp (3065-23-4) + glycine phenyl ester hydrobromide (55878-21-2) → Z-Val-Gly-OPh (80647-19-4)

Guidance literature:

With TEA; In N,N-dimethyl-formamide; for 72h;

DOI:10.1016/S0040-4020(01)98916-1

upstream raw materials:

(S)-N-(benzyloxycarbonyl)valine

2,4,5-trichlorophenol

Downstream raw materials:

Z-Val-Gly-OPh

Z-Ser(tBu)-Val-Gly-OPh

[(S)-2-((S)-2-Amino-3-tert-butoxy-propionylamino)-3-methyl-butyrylamino]-acetic acid phenyl ester; hydrochloride

Z-Ala-Ser(tBu)-Val-Gly-OPh