3-Chloroalanine

Base Information

• Chemical Name: 3-Chloroalanine
• CAS No.: 3981-36-0
• Deprecated CAS: 13215-35-5
• Molecular Formula: C3H6ClNO2
• Molecular Weight: 123.539
• European Community (EC) Number: 634-355-3
• NSC Number: 337715
• DSSTox Substance ID: DTXSID70927558
• Nikkaji Number: J65.436A
• Wikidata: Q27160094
• Mol file: 3981-36-0.mol

Synonyms:3-chloro-D-alanine;3-chloroalanine;3-chloroalanine hydrochloride, (D-Ala)-isomer;3-chloroalanine hydrochloride, (DL-Ala)-isomer;3-chloroalanine hydrochloride, (L-Ala)-isomer;3-chloroalanine, (D-Ala)-isomer;3-chloroalanine, (DL-Ala)-isomer;3-chloroalanine, (L-Ala)-isomer;beta-chloro-D-alanine;beta-chloro-L-alanine;beta-chloroalanine;N-chloroalanine

Chemical Property of 3-Chloroalanine

Chemical Property:

• Boiling Point: 243.6°Cat760mmHg
• Flash Point: 101.1°C
• PSA: 63.32000
• Density: 1.401g/cm³
• LogP: 0.33740
• XLogP3: -2.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 123.0087061
• Heavy Atom Count: 7
• Complexity: 75.3

Purity/Quality:

99.90% ^*data from raw suppliers

3-Chloroalanine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(C(=O)O)N)Cl
• Uses: 3-Chloroalanine is an intermediate in the synthesis of 4-(Chloromethyl)-2,5-oxazolidinedione. (C369325)

Technology Process of 3-Chloroalanine

There total 2 articles about 3-Chloroalanine 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:

3-Chloro-2-{[1-(3-hydroxy-5-hydroxymethyl-2-methyl-pyridin-4-yl)-meth-(E)-ylidene]-amino}-propionic acid (64896-38-4) → 3-chloro-DL-alanine (3981-36-0) + pyridoxal (66-72-8)

Guidance literature:

at 30 ℃; Equilibrium constant;

DOI:10.1021/ja00460a040

Reference yield:

β-nitroaminoalanine (82863-40-9) → serin (302-84-1,83245-15-2) + 3-chloro-DL-alanine (3981-36-0)

Guidance literature:

With hydrogenchloride; for 18h; Heating;

Reference yield: 95.0%

(S)-3-chloroalanine (2731-73-9,3981-36-0,13215-35-5,39217-38-4) → (2S)-2-aziridinecarboxylic acid (1758-77-6)

Guidance literature:

With isopropylamine; In water; at 50 ℃; for 3h;

upstream raw materials:

3-Chloro-2-{[1-(3-hydroxy-5-hydroxymethyl-2-methyl-pyridin-4-yl)-meth-(E)-ylidene]-amino}-propionic acid

β-nitroaminoalanine

Downstream raw materials:

L-alanin

serin

D,L-selenocystine

Trp

Refernces

• 1、 Nilsson, Liselott,Noori, Ghazi,Bergman, Rolf,Kesler, Ewa,Sterner, Olov,Wickberg, Boerje. "A Novel Synthesis of β-Aminoalkylnitroamines. rac-β-Nitroaminoalanine and N-Nitroethylenediamine, Two Repoted Metabolites from Agaricus silvaticus". . p. 929 - 934. Retrieved 2007/10/02.