Diatretyne I

Base Information

• Chemical Name: Diatretyne I
• CAS No.: 53318-35-7
• Molecular Formula: C₈H₅NO₃
• Molecular Weight: 163.133
• UNII: OR0D888H63
• DSSTox Substance ID: DTXSID20901202
• Nikkaji Number: J2.366.725H,J10.740I
• Wikidata: Q27285792

Synonyms:Diatretyne I;Diatretyne amide;Diatretyne 1;Diatretyneamid;Diatretyne I [MI];UNII-OR0D888H63;OR0D888H63;trans-7-Carbamoyl-2-heptene-4,6-diynoic acid;(E)-8-Amino-8-oxo-2-octene-4,6-diynoic acid;544-04-7;BRN 1706856;2-Octene-4,6-diynoic acid, 8-amino-8-oxo-, (E)-;8-Amino-8-oxo-2-octen-4,6-diynoic acid;53318-35-7;7-Carboxamido-trans-2-heptene-4,6-diynoic acid;2-HEPTENE-4,6-DIYNOIC ACID, 7-CARBAMOYL- (E)-;2-Octen-4,6-diynoic acid, 8-amino-8-oxo-;4-02-00-02345 (Beilstein Handbook Reference);NoName_286;DTXSID20901202;LS-74553;8-Amino-8-oxo-2-octene-4,6-diyneoic acid;Q27285792

Chemical Property of Diatretyne I

Chemical Property:

• Vapor Pressure: 1.95E-06mmHg at 25°C
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 163.026943022
• Heavy Atom Count: 12
• Complexity: 353

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C(=CC(=O)O)C#CC#CC(=O)N
• Isomeric SMILES: C(=C/C(=O)O)\C#CC#CC(=O)N

Technology Process of Diatretyne I

There total 3 articles about Diatretyne I 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:

2-propynamide (7341-96-0) + 5-Brom-penten-(2t)-yn-4-saeure-1 (98136-25-5) → Hexen-1trans-diin-3,5-dicarbonsaeure-1,6-monoamid-6 (53318-35-7,544-04-7)

Guidance literature:

With hydroxylamine hydrochloride; ethylamine; copper(l) chloride; In N,N-dimethyl-formamide;

Reference yield:

2-propynamide (7341-96-0) → Hexen-1trans-diin-3,5-dicarbonsaeure-1,6-monoamid-6 (53318-35-7,544-04-7)

Guidance literature:

With ethylamine; N,N-dimethyl-formamide; copper(l) chloride; Reagens 4: Hydroxylamin-hydrochlorid;

Reference yield:

→ Hexen-1trans-diin-3,5-dicarbonsaeure-1,6-monoamid-6 (53318-35-7,544-04-7)

Guidance literature:

With ammonia; water;

upstream raw materials:

2-propynamide

5-Brom-penten-(2t)-yn-4-saeure-1

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