N-(Chloroacetyl)-L-isoleucine

Base Information

• Chemical Name: N-(Chloroacetyl)-L-isoleucine
• CAS No.: 1115-24-8
• Molecular Formula: C₈H₁₄ClNO₃
• Molecular Weight: 207.657
• Hs Code.: 2924199090
• European Community (EC) Number: 266-624-2,679-585-5
• DSSTox Substance ID: DTXSID70217582
• Nikkaji Number: J231.708G
• Wikidata: Q83094138
• Mol file: 1115-24-8.mol

Synonyms:N-(Chloroacetyl)-L-isoleucine;67253-30-9;Chloroac-Ile-OH;Chloroacetyl-dl-isoleucine;EINECS 266-624-2;(2S,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoic acid;Chloroacetyl-L-Ile-OH;SCHEMBL2377761;(2S,3S)-2-(2-chloroacetamido)-3-methylpentanoic acid;DTXSID70217582;NALOXONEHYDROCHLORIDE,DIHYDRATE;BS-44072;TS-03851

Chemical Property of N-(Chloroacetyl)-L-isoleucine

Chemical Property:

• Vapor Pressure: 1.48E-07mmHg at 25°C
• Melting Point: 98.0 to 103.0 °C
• Boiling Point: 401.1°Cat760mmHg
• PKA: 3.24±0.10(Predicted)
• Flash Point: 196.4°C
• PSA: 66.40000
• Density: 1.198g/cm³
• LogP: 1.23160
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 207.0662210
• Heavy Atom Count: 13
• Complexity: 196

Purity/Quality:

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

N-Chloroacetyl-DL-isoleucine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C(C(=O)O)NC(=O)CCl
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)CCl

Technology Process of N-(Chloroacetyl)-L-isoleucine

There total 5 articles about N-(Chloroacetyl)-L-isoleucine 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:

N-formyl-isoleucine (4101-35-3,89810-44-6) → N-chloroacetyl-isoleucine (1115-24-8,67253-30-9)

Guidance literature:

Multi-step reaction with 2 steps

1: brucine / man zerlegt in die optisch aktiven Komponenten und erwaermt mit 20prozentiger Bromwasserstoffsaeure

2: diethyl ether; NaOH-solution

With sodium hydroxide; diethyl ether; brucine;

Reference yield:

L-isoleucine (73-32-5,959215-79-3,18875-42-8) + chloroacetyl chloride (79-04-9) → N-chloroacetyl-isoleucine (1115-24-8,67253-30-9)

Guidance literature:

With sodium hydroxide; diethyl ether; chloroacetyl-l-isoleucine;

Reference yield:

D-Isoleucine (319-78-8,959215-79-3,18875-42-8) + chloroacetyl chloride (79-04-9) → N-chloroacetyl-isoleucine (1115-24-8,67253-30-9)

Guidance literature:

With sodium hydroxide; diethyl ether; chloroacetyl-d-isoleucine;

upstream raw materials:

L-isoleucine

chloroacetyl chloride

D-Isoleucine

DL-isoleucine

Downstream raw materials:

L-isoleucine

N-chloroacetyl-D-isoleucine

(2S,3S)-N-acetyl-2-amino-3-methylpentanoic acid