o-Methyl-N,N'-diisopropylisourea

Base Information

• Chemical Name: o-Methyl-N,N'-diisopropylisourea
• CAS No.: 54648-79-2
• Molecular Formula: C8H18 N2 O
• Molecular Weight: 158.244
• Hs Code.: 2925290090
• European Community (EC) Number: 259-275-2
• NSC Number: 672441
• UNII: 8YEQ5QMC58
• DSSTox Substance ID: DTXSID10203080
• Nikkaji Number: J236.221J
• ChEMBL ID: CHEMBL1598825
• Mol file: 54648-79-2.mol

Synonyms:o-Methyl-N,N'-diisopropylisourea;54648-79-2;methyl n,n'-diisopropylcarbamimidate;N,N'-Diisopropyl-O-methylisourea;methyl N,N'-di(propan-2-yl)carbamimidate;8YEQ5QMC58;EINECS 259-275-2;UNII-8YEQ5QMC58;NSC 672441;MLS000766291;Carbamimidic acid, N,N'-bis(1-methylethyl)-, methyl ester;O-Methyl-N,N-diisopropylisourea;NSC672441;NSC-672441;1,3-Diisopropyl-2-methylisourea;Methyl N,N'-diisopropylimidocarbamate;SCHEMBL4141650;CHEMBL1598825;SCHEMBL17050367;DTXSID10203080;1,3-diisopropyl-2-methyl-isourea;HMS2885D04;Methyl N,N-diisopropylcarbamimidate;MFCD00008866;methyl N,N'-diisopropyl-carbamimidate;AKOS022172459;NCGC00246861-01;o-Methyl-N,N'-diisopropylisourea, 97%;(E)-methyl N,N'-diisopropylcarbamimidate;methyl (Z)-N,N'-diisopropylcarbamimidate;NCI60_025735;SMR000528875;D4587;FT-0708996;D90303;N,N'-Diisopropylcarbamimidic Acid Methyl Ester;PSEUDOUREA, 1,3-DIISOPROPYL-2-METHYL-;Methyl N-isopropyl-N'-[(Z)-1-methylethyl]imidocarbamate #;N,N'-Diisopropyl-O-methylisourea, purum, >=97.0% (GC)

Chemical Property of o-Methyl-N,N'-diisopropylisourea

Chemical Property:

• Refractive Index: n20/D 1.436
• Boiling Point: 50-52 °C10 mm Hg
• PKA: 9.85±0.50(Predicted)
• Flash Point: 96 °F
• PSA: 33.62000
• Density: 0.872 g/mL at 20 °C(lit.)
• LogP: 1.78610
• Storage Temp.: 2-8°C
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 158.141913202
• Heavy Atom Count: 11
• Complexity: 130

Purity/Quality:

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

O-Methyl-N,N''-diisopropylisourea ^*data from reagent suppliers

Safty Information:

• Statements: 10
• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)NC(=NC(C)C)OC
• Uses: o-Methyl-N,N′-diisopropylisourea was used in the synthesis of proline betaine (stahydrine) and 4-hydroxyproline betaine (betoncine).

Technology Process of o-Methyl-N,N'-diisopropylisourea

There total 2 articles about o-Methyl-N,N'-diisopropylisourea 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: 86.0%

methanol (67-56-1) + diisopropyl-carbodiimide (693-13-0) → N,N’-diisopropyl-O-methylisourea (54648-79-2)

Guidance literature:

diisopropyl-carbodiimide; With tris(bis(trimethylsilyl)amido)lanthanum(III); at 20 ℃; for 0.25h; Inert atmosphere;

methanol; at 60 ℃; for 1.5h; Inert atmosphere;

Reference yield:

glycolic acid methyl ester (96-35-5) + diisopropyl-carbodiimide (693-13-0) → N,N’-diisopropyl-O-methylisourea (54648-79-2)

Guidance literature:

With copper dichloride; In acetone;

Reference yield: 95.0%

N,N’-diisopropyl-O-methylisourea (54648-79-2) + 3-Phenylpropionic acid (501-52-0) → 1,3-diisopropylurea (4128-37-4) + 3-phenylpropanoic acid methyl ester (103-25-3)

Guidance literature:

In acetonitrile; at 120 ℃; for 0.0333333h; Microwave irradiation;

DOI:10.1021/jo900476y

upstream raw materials:

methanol

diisopropyl-carbodiimide

glycolic acid methyl ester

Downstream raw materials:

(2S,3R)-2,3-dihydroxy-4-(trimethylammonium)butanoate

C₇H₁₅NO₄

Anthopleurine

1-hydroxy-8-methoxyanthraquinone