Carbamimidic acid, N,N'-bis(1-methylethyl)-, (4-nitrophenyl)methyl ester

Base Information

• Chemical Name: Carbamimidic acid, N,N'-bis(1-methylethyl)-, (4-nitrophenyl)methyl ester
• CAS No.: 2978-11-2
• Molecular Formula: C₁₄H₂₁N₃O₃
• Molecular Weight: 279.339
• European Community (EC) Number: 221-027-6
• DSSTox Substance ID: DTXSID30883545
• Nikkaji Number: J149.474K
• Mol file: 2978-11-2.mol

Synonyms:4-nitrobenzyl 8;p-nitrobenzyl 8;para-nitrobenzyl 8

Chemical Property of Carbamimidic acid, N,N'-bis(1-methylethyl)-, (4-nitrophenyl)methyl ester

Chemical Property:

• Melting Point: 37-40 °C
• Boiling Point: 465.1 °C at 760 mmHg
• PKA: 8.78±0.50(Predicted)
• Flash Point: 235.1 °C
• PSA: 79.44000
• Density: 1.12 g/cm³
• LogP: 3.78790
• Storage Temp.: 2-8°C
• Solubility.: almost transparency in Methanol
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 279.15829154
• Heavy Atom Count: 20
• Complexity: 329

Purity/Quality:

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

(4-Nitrophenyl)methylN,N''-Di(propan-2-yl)carbamimidate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 23/24/25
• Safety Statements: 36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)NC(=NC(C)C)OCC1=CC=C(C=C1)[N+](=O)[O-]

Technology Process of Carbamimidic acid, N,N'-bis(1-methylethyl)-, (4-nitrophenyl)methyl ester

There total 1 articles about Carbamimidic acid, N,N'-bis(1-methylethyl)-, (4-nitrophenyl)methyl ester 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: 78.0%

4-nitrobenzyl chloride (619-73-8) + diisopropyl-carbodiimide (693-13-0) → p-nitrobenzyl-N,N′-diisopropylisourea (2978-11-2)

Guidance literature:

With copper(l) chloride; In N,N-dimethyl-formamide; at 15 - 66 ℃; for 26h; Temperature;

Reference yield:

Angelic acid (565-63-9) + p-nitrobenzyl-N,N′-diisopropylisourea (2978-11-2) → p-nitrobenzyl ester of angelic acid (312261-65-7)

Guidance literature:

In 1,2-dichloro-ethane; at 80 ℃; for 1h;

DOI:10.1248/cpb.57.853

Reference yield:

O-(p-nitrobenzyl)-N,N'-diisopropylisourea (2978-11-2) + lablaboside D → lablaboside B + 3-Hydroxy-3-methyl-pentanedioic acid bis-(4-nitro-benzyl) ester

Guidance literature:

With potassium hydroxide; Multistep reaction; 1.) dioxan, water, 37 deg C, 15 min, 2.) (CH₂)2Cl₂, 80 deg c, 1.5 h;

DOI:10.3987/com-97-8095

upstream raw materials:

4-nitrobenzyl chloride

diisopropyl-carbodiimide

Downstream raw materials:

p-nitrobenzyl ester of angelic acid

Refernces