N-(1,3-benzodioxol-5-ylmethyl)urea

Base Information

• Chemical Name: N-(1,3-benzodioxol-5-ylmethyl)urea
• CAS No.: 65609-28-1
• Molecular Formula: C9H10N2O3
• Molecular Weight: 194.1873
• NSC Number: 121312
• DSSTox Substance ID: DTXSID90984183
• Wikidata: Q82971316

Synonyms:65609-28-1;N-(1,3-benzodioxol-5-ylmethyl)urea;1,3-benzodioxol-5-ylmethylurea;1-(benzo[d][1,3]dioxol-5-ylmethyl)urea;NSC121312;SCHEMBL7322125;(3,4-Methylenedioxybenzyl)urea;(3,4-methylenedioxybenzyl)-urea;DTXSID90984183;HDXQGGUSJKXTNQ-UHFFFAOYSA-N;Benzo[1,3]dioxol-5-ylmethyl-urea;STK663848;1-(1,3-benzodioxol-5-ylmethyl)urea;AKOS000113518;NSC-121312;[(2H-1,3-benzodioxol-5-yl)methyl]urea;CS-0322711;A1-10468;F1967-1593;N-[(2H-1,3-Benzodioxol-5-yl)methyl]carbamimidic acid

Chemical Property of N-(1,3-benzodioxol-5-ylmethyl)urea

Chemical Property:

• Vapor Pressure: 2.38E-05mmHg at 25°C
• Boiling Point: 359.4°Cat760mmHg
• Flash Point: 171.2°C
• Density: 1.357g/cm³
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 194.06914219
• Heavy Atom Count: 14
• Complexity: 222

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1OC2=C(O1)C=C(C=C2)CNC(=O)N

Technology Process of N-(1,3-benzodioxol-5-ylmethyl)urea

There total 4 articles about N-(1,3-benzodioxol-5-ylmethyl)urea 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: 90.0%

potassium cyanate (590-28-3) + 1,3-benzodioxol-5-ylmethyl amine (2620-50-0) → 1-(benzo[d][1,3]dioxol-5-ylmethyl)urea (65609-28-1)

Guidance literature:

With ammonium chloride; In water; at 120 ℃; for 0.25h; Microwave irradiation; Sealed tube;

DOI:10.1002/ejoc.202101059

Reference yield: 88.0%

→ 1-(benzo[d][1,3]dioxol-5-ylmethyl)urea (65609-28-1)

Guidance literature:

In water; for 0.0833333h;

With hydrogenchloride; for 3h; Reflux;

Reference yield: 84.0%

1,3-benzodioxol-5-ylmethyl amine (2620-50-0) + urea (57-13-6) → 1-(benzo[d][1,3]dioxol-5-ylmethyl)urea (65609-28-1)

Guidance literature:

With hydrogenchloride; In water; for 14h; Reflux;

DOI:10.1002/cmdc.201200417

upstream raw materials:

potassium cyanate

3,4-methylenedioxybenzylamine hydrochloride

1,3-benzodioxol-5-ylmethyl amine

urea

Downstream raw materials:

C₂₈H₂₆N₂O₆

(2-(1-(4-methoxybenzyl)-5-((benzo[d][1,3]dioxol-6-yl)methyl)-1,4,5,6-tetrahydro-4,6-dioxo-1,3,5-triazin-2-ylamino)ethyl)guanidine

C₂₁H₂₃N₅O₅

C₂₀H₁₉N₃O₅S

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