Dencichin

Base Information

• Chemical Name: Dencichin
• CAS No.: 5302-45-4
• Deprecated CAS: 118267-16-6
• Molecular Formula: C5H8 N2 O5
• Molecular Weight: 176.129
• UNII: O8VT5BZ48B
• DSSTox Substance ID: DTXSID90967517
• Nikkaji Number: J356.641B
• Wikipedia: Oxalyldiaminopropionic_acid
• Wikidata: Q409824
• Metabolomics Workbench ID: 50486
• Mol file: 5302-45-4.mol

Synonyms:(2-amino-2-carboxymethyl)-L-oxamic acid;2-oxalylamino-3-aminopropionic acid;3-amino-N-(carboxycarbonyl)-DL-alanine;3-amino-N-(carboxycarbonyl)alanine;3-oxalylamino-2-aminopropionic acid;beta-N-oxalylamino-L-alanine;beta-N-oxalylaminoalanine;beta-N-oxalylaminoalanine, (L)-isomer;carboxycarbonyl-aminoalanine;dencichin;dencichin, DL-;dencichine;L-BOAA;lathyrus neurotoxin;ODAP;oxalylaminoalanine;oxalyldiaminopropionic acid;oxalyldiaminopropionic acid, (L-Ala)-isomer

Chemical Property of Dencichin

Chemical Property:

• Vapor Pressure: 1.89E-19mmHg at 25°C
• Boiling Point: °Cat760mmHg
• PKA: 1.99±0.10(Predicted)
• Flash Point: °C
• PSA: 132.55000
• Density: 1.596g/cm³
• LogP: -2.64440
• Storage Temp.: -20°C
• Solubility.: 0.1 M HCl: soluble2mg/mL, clear (warmed)
• XLogP3: -4.1
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 176.04332136
• Heavy Atom Count: 12
• Complexity: 214

Purity/Quality:

99%, ^*data from raw suppliers

Dencichin ^*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)NC(=O)C(=O)O
• Isomeric SMILES: C([C@@H](C(=O)O)N)NC(=O)C(=O)O

Technology Process of Dencichin

There total 1 articles about Dencichin 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)-2,3-diaminopropanoic acid hydrochloride (1482-97-9) + oxalic acid diethyl ester (95-92-1) → b-oxalylamino-L-alanine (5302-45-4)

Guidance literature:

With lithium hydroxide; In ethanol; water;

DOI:10.1016/S0031-9422(00)94362-0

Reference yield:

b-oxalylamino-L-alanine (5302-45-4) → (S)-2,3-diaminopropionic acid (515-94-6,1915-96-4,4033-39-0,6018-54-8)

Guidance literature:

With diclazuril; Yield given. Multistep reaction; 1) D₂O, 55 deg C, 60 h, 2) 55 deg C, 24 h;

DOI:10.1016/0031-9422(93)85034-O

Reference yield:

b-oxalylamino-L-alanine (5302-45-4) → α-N-oxalyl-L-α,β-diaminopropionic acid (61277-72-3)

Guidance literature:

In water-d2; at 55 ℃; Mechanism; isomerization; also starting from α-N-oxalyl-L-α,β-diaminopropionic acid; other temperature; pH 2.3 and 6.6; higher homologues;

DOI:10.1016/0031-9422(93)85034-O

upstream raw materials:

(S)-2,3-diaminopropanoic acid hydrochloride

oxalic acid diethyl ester

Downstream raw materials:

(S)-2,3-diaminopropionic acid

α-N-oxalyl-L-α,β-diaminopropionic acid