Paragracine

Base Information

• Chemical Name: Paragracine
• CAS No.: 57695-32-6
• Molecular Formula: C13H16N6
• Molecular Weight: 256.3063
• NSC Number: 286178
• DSSTox Substance ID: DTXSID30206396
• Wikidata: Q105338850,Q83080233
• ChEMBL ID: CHEMBL479720
• Mol file: 57695-32-6.mol

Synonyms:2-(dimethylamino)-8-(methylamino)-6-methyl-1,3,7,9-tetraazacyclopent(e)azulene;paragracine

Chemical Property of Paragracine

Chemical Property:

• Boiling Point: 467.3°Cat760mmHg
• Flash Point: 236.4°C
• PSA: 69.73000
• Density: 1.36g/cm³
• LogP: 1.99520
• XLogP3: 2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 256.14364454
• Heavy Atom Count: 19
• Complexity: 322

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C(=NC(=N2)NC)C3=C(C=C1)NC(=N3)N(C)C

Technology Process of Paragracine

There total 2 articles about Paragracine 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:

methylamine hydrochloride (593-51-1) + (8-Chloro-6-methyl-9H-cyclohepta[1,2-d;3,4-d']diimidazol-2-yl)-dimethyl-amine (81904-45-2) → paragracine (57695-32-6)

Guidance literature:

With sodium acetate; In methanol; acetic acid; at 110 ℃; for 18.5h; Yield given;

DOI:10.1248/cpb.30.502

Reference yield:

8-Dimethylamino-4-methyl-1,3-dihydro-cyclohepta[1,2-d;3,4-d']diimidazol-2-one (81904-44-1) → paragracine (57695-32-6)

Guidance literature:

Multi-step reaction with 2 steps

1: POCl₃ / 25 h / Heating

2: NaOAc / methanol; acetic acid / 18.5 h / 110 °C

With sodium acetate; trichlorophosphate; In methanol; acetic acid;

DOI:10.1248/cpb.30.502

Reference yield:

diazomethane (186581-53-3,908094-01-9,334-88-3) + paragracine (57695-32-6) → 9-methylparagracine (81904-42-9) + 1-methylparagracine

Guidance literature:

In methanol; diethyl ether; for 0.25h; Yield given; Ambient temperature;

DOI:10.1248/cpb.30.502

upstream raw materials:

methylamine hydrochloride

(8-Chloro-6-methyl-9H-cyclohepta[1,2-d;3,4-d']diimidazol-2-yl)-dimethyl-amine

8-Dimethylamino-4-methyl-1,3-dihydro-cyclohepta[1,2-d;3,4-d']diimidazol-2-one

Downstream raw materials:

9-methylparagracine

8-N'-benzoylparagracine