2,7-Diamino-4-phenyl-4H-chromene-3-carbonitrile

Base Information

• Chemical Name: 2,7-Diamino-4-phenyl-4H-chromene-3-carbonitrile
• CAS No.: 111861-39-3
• Molecular Formula: C16H13N3O
• Molecular Weight: 263.299
• DSSTox Substance ID: DTXSID70385558
• Nikkaji Number: J713.600E
• ChEMBL ID: CHEMBL1876349
• Mol file: 111861-39-3.mol

Synonyms:2,7-Diamino-4-phenyl-4H-chromene-3-carbonitrile;111861-39-3;2,7-diamino-3-cyano-4-phenyl-4H-chromene;Cambridge id 5273321;TimTec1_005326;MLS001210853;SCHEMBL4335448;CHEMBL1876349;DTXSID70385558;WGEMWNLLRMXKMZ-UHFFFAOYSA-N;HMS1549C02;STK060035;AKOS000301461;AKOS016043017;WAY-229016;NCGC00173665-01;SMR000515266;3-cyano-2,7-diamino-4-phenyl-4H-chromene;CS-0269889;SR-01000408477;SR-01000408477-1;2,7-Diamino-4-phenyl-4H-1-benzopyran-3-carbonitrile;BRD-A06497734-001-07-7;Z104511362

Chemical Property of 2,7-Diamino-4-phenyl-4H-chromene-3-carbonitrile

Chemical Property:

• Melting Point: 236-237 °C(Solv: ethanol (64-17-5))
• Boiling Point: 515.5±50.0 °C(Predicted)
• PKA: 3.76±0.70(Predicted)
• PSA: 85.06000
• Density: 1.33±0.1 g/cm3(Predicted)
• LogP: 3.76848
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 263.105862047
• Heavy Atom Count: 20
• Complexity: 444

Purity/Quality:

98%min ^*data from raw suppliers

2,7-Diamino-4-phenyl-4H-chromene-3-carbonitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2C3=C(C=C(C=C3)N)OC(=C2C#N)N

Technology Process of 2,7-Diamino-4-phenyl-4H-chromene-3-carbonitrile

There total 2 articles about 2,7-Diamino-4-phenyl-4H-chromene-3-carbonitrile 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: 90.0%

Benzylidenemalononitrile (2700-22-3) + m-Hydroxyaniline (591-27-5) → 2,7-diamino-4-phenyl-4H-benzopyran-3-carbonitrile (111861-39-3)

Guidance literature:

With piperidine; In ethanol; for 5h; Heating;

Reference yield:

→ 2,7-diamino-4-phenyl-4H-benzopyran-3-carbonitrile (111861-39-3)

Guidance literature:

Reference yield: 87.0%

benzaldehyde (100-52-7) + 2,7-diamino-4-phenyl-4H-benzopyran-3-carbonitrile (111861-39-3) → 2-amino-7-benzylideneamino-4-phenyl-4H-benzopyran-3-carbonitrile

Guidance literature:

With piperidine; In butan-1-ol; for 2h; Heating;

upstream raw materials:

Benzylidenemalononitrile

m-Hydroxyaniline

Downstream raw materials:

3-amino-4-phenyl-7-phenylsulphonamido-4H-benzopyran-3-carbonitrile

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