2-[(3,4-Dihydroxy-5-nitrophenyl)methylidene]propanedinitrile

Base Information

• Chemical Name: 2-[(3,4-Dihydroxy-5-nitrophenyl)methylidene]propanedinitrile
• CAS No.: 116313-73-6
• Molecular Formula: C10H5 N3 O4
• Molecular Weight: 231.16400
• DSSTox Substance ID: DTXSID50397412
• Wikidata: Q27166349
• NCI Thesaurus Code: C2030
• ChEMBL ID: CHEMBL166486
• Mol file: 116313-73-6.mol

Synonyms:116313-73-6;AG-1288;TYRPHOSTIN AG 1288;2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedinitrile;AG 1288;CHEMBL166486;Propanedinitrile, 2-[(3,4-dihydroxy-5-nitrophenyl)methylene]-;2-(3,4-dihydroxy-5-nitrobenzylidene)malononitrile;UPCMLD-DP016:001;alpha-Cyano-(3,4-dihydroxy-5-nitro)cinnamonitrile;Tyrphostin AG1288;BiomolKI_000017;BiomolKI2_000027;UPCMLD-DP016;BMK1-C5;SCHEMBL10144550;UPCMLD-DP016:002;CHEBI:94492;DTXSID50397412;AMY25958;BDBM50017871;HSCI1_000138;MCK100942;CCG-100621;NCGC00161598-01;NCGC00161598-02;PD118250;FT-0697369;a-Cyano-(3,4-dihydroxy-5-nitro)cinnamonitrile;(3,4-Dihydroxy-5-nitrobenzylidene) malononitrile;J-003422;2-(3,4-Dihydroxy-5-nitro-benzylidene)-malononitrile;BRD-K08115555-001-02-8;Q27166349

Chemical Property of 2-[(3,4-Dihydroxy-5-nitrophenyl)methylidene]propanedinitrile

Chemical Property:

• PSA: 133.86000
• LogP: 1.95976
• Storage Temp.: −20°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 231.02800565
• Heavy Atom Count: 17
• Complexity: 417

Purity/Quality:

98%min ^*data from raw suppliers

TYRPHOSTIN AG-1288 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 22-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])O)O)C=C(C#N)C#N

Technology Process of 2-[(3,4-Dihydroxy-5-nitrophenyl)methylidene]propanedinitrile

There total 1 articles about 2-[(3,4-Dihydroxy-5-nitrophenyl)methylidene]propanedinitrile 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: 50.0%

3,4-dihydroxy-5-nitrobenzaldehyde (116313-85-0) + malononitrile (109-77-3) → AG 1288 (116313-73-6)

Guidance literature:

With ammonium acetate; In methanol; for 4h; Heating;

DOI:10.1021/jm00124a017

upstream raw materials:

3,4-dihydroxy-5-nitrobenzaldehyde

malononitrile

Refernces