1,3-Diaminopyrene

Base Information

• Chemical Name: 1,3-Diaminopyrene
• CAS No.: 92821-64-2
• Molecular Formula: C16H12 N2
• Molecular Weight: 232.285
• Hs Code.: 2921590090
• European Community (EC) Number: 678-139-7
• DSSTox Substance ID: DTXSID90532860
• Nikkaji Number: J382.977D
• Wikidata: Q63395630
• Mol file: 92821-64-2.mol

Synonyms:1,3-Diaminopyrene;92821-64-2;pyrene-1,3-diamine;1,3-Diaminopyrene ,;1,3-Pyrenediamine;SCHEMBL4018577;DTXSID90532860;WOFKFNZIJZWWPZ-UHFFFAOYSA-N;MFCD00142518;AKOS015855584;SB80815;D2167;NS00014595;D90003;Q63395630

Chemical Property of 1,3-Diaminopyrene

Chemical Property:

• Melting Point: 184 °C
• Refractive Index: 1.958
• Boiling Point: 511.0±30.0 °C(Predicted)
• PKA: 5.07±0.30(Predicted)
• PSA: 52.04000
• Density: 1.394±0.06 g/cm3(Predicted)
• LogP: 4.91080
• Solubility.: Deuterated Chloroform
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 232.100048391
• Heavy Atom Count: 18
• Complexity: 301

Purity/Quality:

98%,99%, ^*data from raw suppliers

1,3-Pyrenediamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C3C(=C1)C=CC4=C(C=C(C(=C43)C=C2)N)N
• Uses: 1,3-Pyrenediamine is an intermediate in the synthesis of 1,8-Dinitropyrene (D480270), one of the major mutagens found in contaminated sediments. 1,8-Dinitropyrene is a potential human carcinogen. 1,3-Pyrenediamine may be a possible carcinogen and mutagen.

Technology Process of 1,3-Diaminopyrene

There total 1 articles about 1,3-Diaminopyrene 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:

pyrene (129-00-0) → 1-aminopyrene (1606-67-3) + 1,8-diaminopyrene (30269-04-6) + 1,6-diaminopyrene (14923-84-3) + 1,3-diaminopyrene (92821-64-2)

Guidance literature:

With sodium hydrogensulfide; nitric acid; Yield given. Multistep reaction; 1.) acetic acid, 90 deg C, 30 min; 2.) ethanol, reflux, 3 h;

Reference yield:

1,3-diaminopyrene (92821-64-2) → 1-nitropyrene (5522-43-0) + 1,8-dinitropyrene (42397-65-9) + 1,6-dinitropyrene (42397-64-8) + 1,3-dinitropyrene (75321-20-9)

Guidance literature:

With copper(II) sulfate; sodium nitrite; In hydrogenchloride; for 20h; Yield given; Ambient temperature; pH: 3;

upstream raw materials:

pyrene

Downstream raw materials:

1-nitropyrene

1,8-dinitropyrene

1,6-dinitropyrene

1,3-dinitropyrene

Refernces