Isopropylurea

Base Information

• Chemical Name: Isopropylurea
• CAS No.: 691-60-1
• Molecular Formula: C4H10 N2 O
• Molecular Weight: 102.136
• Hs Code.: 2924199090
• European Community (EC) Number: 211-722-2
• NSC Number: 14349
• UNII: 3G2GT415DH
• DSSTox Substance ID: DTXSID8061002
• Nikkaji Number: J206.004C
• Wikidata: Q81989266
• Mol file: 691-60-1.mol

Synonyms:ISOPROPYLUREA;1-Isopropylurea;691-60-1;Isopropyl-urea;propan-2-ylurea;Urea, (1-methylethyl)-;N-Isopropylurea;Urea, isopropyl-;Urea,N-(1-methylethyl)-;(propan-2-yl)urea;(1-Methylethyl)urea;n-(1-methylethyl)urea;Urea, N-(1-methylethyl)-;N-Propan-2-ylurea;EINECS 211-722-2;NSC 14349;BRN 1743048;AI3-52666;3G2GT415DH;NSC-14349;4-04-00-00521 (Beilstein Handbook Reference);isopropyl urea;Isopropylurea(mono);NSC14349;1-(methylethyl)urea;UNII-3G2GT415DH;SCHEMBL24463;SCHEMBL9957153;DTXSID8061002;MFCD00047875;AKOS000116709;AS-35333;LS-160379;CS-0162822;FT-0632814;EN300-03863;A858065;Z56887677;F8881-0428;XH1

Chemical Property of Isopropylurea

Chemical Property:

• Vapor Pressure: 4.06mmHg at 25°C
• Melting Point: 154.25°C
• Refractive Index: 1.4386 (estimate)
• Boiling Point: 149.3°C at 760 mmHg
• Flash Point: 44.1°C
• PSA: 55.12000
• Density: 0.976g/cm³
• LogP: 1.15430
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 102.079312947
• Heavy Atom Count: 7
• Complexity: 70.1

Purity/Quality:

99.5% ^*data from raw suppliers

Isopropylurea ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)NC(=O)N
• Uses: Isopropylurea, can be used in the synthesis of ymmetrical and unsymmetrical urea analogues having H+/K+-ATPase and anti-inflammatory activities in vitro.

Technology Process of Isopropylurea

There total 23 articles about Isopropylurea 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: 85.0%

trimethylsilyl isocyanate (1118-02-1) + isopropylamine (75-31-0) → N-isopropylurea (691-60-1)

Guidance literature:

trimethylsilyl isocyanate; isopropylamine; In dichloromethane; at 20 ℃; Inert atmosphere;

With methanol; In dichloromethane; at 0 - 20 ℃; for 2h; Inert atmosphere;

Reference yield: 82.0%

isopropylcyanamide (35695-49-9) → N-isopropylurea (691-60-1)

Guidance literature:

With [OsCl₂(η⁶-p-cymene)(PMe₂OH)]; water; at 40 ℃; for 0.5h; Reagent/catalyst; Inert atmosphere; Sealed tube;

DOI:10.1039/d0cy00523a

Reference yield: 80.0%

isopropylamine (75-31-0) → N-isopropylurea (691-60-1)

Guidance literature:

In chlorobenzene;

upstream raw materials:

urethanoacetiminocarbamate

potassium cyanate

isopropylamine hydrochloride

acetone

Downstream raw materials:

1-isopropylpyrimidine-2,4,6(1H,3H,5H)trione

3-o-Toluoyl-1-i-propylharnstoff

6-amino-1-isopropylpyrimidine-2,4(1H,3H)-dione

1-phenyl-3-i-propylurea

Refernces

• 1、 Baranov, Vladimir V.,Galochkin, Anton A.,Kravchenko, Angelina N.,Makhova, Nina N.,Nelyubina, Yulia V.. "Synthesis and Structure of 1-Substituted Semithioglycolurils". . p. 2563 - 2571. Retrieved 2020/09/07.
• 2、 -. "TYK2 INHIBITORS AND USES THEREOF". Paragraph 00570. . Retrieved 2020/06/10.