1-(1,3-Benzodioxol-5-yl)-1-isopropylurea

Base Information

• Chemical Name: 1-(1,3-Benzodioxol-5-yl)-1-isopropylurea
• CAS No.: 33095-94-2
• Molecular Formula: C11H14 N2 O3
• Molecular Weight: 222.244
• Hs Code.: 2932999099
• European Community (EC) Number: 251-378-0
• NSC Number: 319013
• UNII: 4KS9LY6J52
• DSSTox Substance ID: DTXSID20186754
• Nikkaji Number: J236.373I
• Wikidata: Q83058132
• Mol file: 33095-94-2.mol

Synonyms:1-(1,3-Benzodioxol-5-yl)-1-isopropylurea;33095-94-2;4KS9LY6J52;EINECS 251-378-0;Urea, N-1,3-benzodioxol-5-yl-N-(1-methylethyl)-;NSC-319013;1-(benzo[d][1,3]dioxol-5-yl)-1-isopropylurea;1-Isopropyl-1-((3,4-methylene-dioxy)phenyl)urea;N-isopropyl-N-[3,4-(methylenedioxy)phenyl]urea;1-(BENZO(D)(1,3)DIOXOL-5-YL)-1-ISOPROPYLUREA;N-ISOPROPYL-N-(3,4-(METHYLENEDIOXY)PHENYL)UREA;NSC319013;UNII-4KS9LY6J52;SCHEMBL3521407;DTXSID20186754;AKOS024341690;NSC 319013;N-(1,3-Benzodioxol-5-yl)-N-isopropylurea;N-isopropyl-(3,4-methylenedioxyphenyl)urea;N-isopropyl-N-(3,4-methylenedioxyphenyl)urea;N-(1,3-Benzodioxol-5-yl)-N-isopropylurea #;N-isopropyl-N-[3.4-(methylenedioxy)phenyl]urea;N-Isopropyl-N-((3,4-methylenedioxy)phenyl)-urea;N-isopropyl-N-[3,4-(methylenedioxy)-phenyl]urea;N-isopropyl-N-[3.4-(methylenedioxy)-phenyl]urea;N-1,3-BENZODIOXOL-5-YL-N-(1-METHYLETHYL)UREA;UREA, 1-ISOPROPYL-1-(3,4-(METHYLENEDIOXY)PHENYL)-

Chemical Property of 1-(1,3-Benzodioxol-5-yl)-1-isopropylurea

Chemical Property:

• Vapor Pressure: 7.75E-06mmHg at 25°C
• Boiling Point: 375.5°C at 760 mmHg
• Flash Point: 180.9°C
• PSA: 64.79000
• Density: 1.286g/cm³
• LogP: 2.40910
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 222.10044231
• Heavy Atom Count: 16
• Complexity: 270

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)N(C1=CC2=C(C=C1)OCO2)C(=O)N

Technology Process of 1-(1,3-Benzodioxol-5-yl)-1-isopropylurea

There total 3 articles about 1-(1,3-Benzodioxol-5-yl)-1-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: 83.0%

sodium isocyanate (917-61-3) + N-isopropyl-3,4-(methylenedioxy)aniline (10368-14-6) → N-isopropyl-N-[3,4-(methylenedioxy)phenyl]urea (33095-94-2)

Guidance literature:

Reference yield:

benzo[1,3]dioxolo-5-ylamine (14268-66-7) → N-isopropyl-N-[3,4-(methylenedioxy)phenyl]urea (33095-94-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 74 percent / Et₃N / methanol / 52 h / Heating

2: 82 percent / HOAc / 15 h / Ambient temperature

With acetic acid; triethylamine; In methanol;

DOI:10.1021/jm00351a022

Reference yield:

benzo[1,3]dioxolo-5-ylamine (14268-66-7) → N-isopropyl-N-[3,4-(methylenedioxy)phenyl]urea (33095-94-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 74 percent / triethylamine / methanol / 52 h / Heating

2: 48 percent / acetic acid / 15 h / Ambient temperature

With triethylamine; In methanol; acetic acid;

DOI:10.1002/jhet.5570190639

upstream raw materials:

sodium isocyanate

N-isopropyl-3,4-(methylenedioxy)aniline

benzo[1,3]dioxolo-5-ylamine

Downstream raw materials:

3-(5-Isopropyl-6-oxo-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinazolin-8-yl)-benzoic acid

5-Isopropyl-8-(3-trifluoromethyl-phenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinazolin-6-one

1-isopropyl-4-(p-fluorophenyl)-6,7-methylenedioxy-3,4-dihydro-2(1H)-quinazolinone

1-isopropyl-4-(m-nitrophenyl)-6,7-methylenedioxy-3,4-dihydro-2(1H)-quinazolinone