Tert-butyl-3,3-dinitroazetidine

Base Information

• Chemical Name: Tert-butyl-3,3-dinitroazetidine
• CAS No.: 125735-38-8
• Molecular Formula: C7H13N3O4
• Molecular Weight: 203.198
• DSSTox Substance ID: DTXSID50449647
• Nikkaji Number: J313.561F
• Wikidata: Q82269171
• Mol file: 125735-38-8.mol

Synonyms:tert-butyl-3,3-dinitroazetidine;1-tert-Butyl-3,3-dinitroazetidine;125735-38-8;SCHEMBL1994684;1-t-butyl-3,3-dinitroazetidine;DTXSID50449647;YNVDAIOEJHCEQA-UHFFFAOYSA-N;N-tert-butyl-3,3-dinitroazetidine;N-tertiarybutyl,3,3 dinitroazetidine;1-tertiarybutyl-3,3-dinitroazetidine;1-tertiary-butyl-3,3-dinitroazetidine

Chemical Property of Tert-butyl-3,3-dinitroazetidine

Chemical Property:

• PSA: 94.88000
• LogP: 1.33450
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 203.09060590
• Heavy Atom Count: 14
• Complexity: 250

Purity/Quality:

95%+ or 98%+ ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)N1CC(C1)([N+](=O)[O-])[N+](=O)[O-]

Technology Process of Tert-butyl-3,3-dinitroazetidine

There total 5 articles about Tert-butyl-3,3-dinitroazetidine 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: 99.0%

1-tert-butyl-3-hydroxymethyl-3-nitroazetidine (158669-96-6) → N-tert-butyl-3,3-dinitroazetidine (125735-38-8)

Guidance literature:

1-tert-butyl-3-hydroxymethyl-3-nitroazetidine; With sodium hydroxide; In water; at 20 - 25 ℃;

With sodium persulfate; potassium hexacyanoferrate(III); sodium nitrite; In water; at 10 - 25 ℃; for 17h;

DOI:10.1021/op2003216

Reference yield: 86.66%

N-tert-butyl-3-hydroxymethyl-3-nitroazetidine hydrochloride (158669-93-3) → N-tert-butyl-3,3-dinitroazetidine (125735-38-8)

Guidance literature:

N-tert-butyl-3-hydroxymethyl-3-nitroazetidine hydrochloride; With sodium hydroxide; In water; at 20 ℃; for 3h;

With sodium persulfate; potassium hexacyanoferrate(III); sodium nitrite; In water; at 8 - 20 ℃;

Reference yield: 60.0%

1-tert-butyl-3-nitroazetidine (125735-36-6) → N-tert-butyl-3,3-dinitroazetidine (125735-38-8)

Guidance literature:

With sodium hydroxide; sodium persulfate; potassium hexacyanoferrate(III); sodium nitrite; In water; for 1h;

DOI:10.1021/jo00296a066

upstream raw materials:

1-tert-butyl-3-nitroazetidine

1-(tert-butyl)azetidin-3-yl methanesulfonate

N-tert-butyl-3-hydroxymethyl-3-nitroazetidine hydrochloride

1-tert-butyl-3-hydroxymethyl-3-nitroazetidine

Downstream raw materials:

1,3,3-trinitroazetidine

1-(benzyloxycarbonyl)-3,3-dinitroazetidine

isobutene

[14C]-Rrx-001