Ismine

Base Information

Chemical Name:Ismine
CAS No.:1805-78-3
Molecular Formula:C15H15NO3
Molecular Weight:257.289
Hs Code.:
DSSTox Substance ID:DTXSID90170968
Nikkaji Number:J13.062A
Wikidata:Q27114669
Metabolomics Workbench ID:68373
ChEMBL ID:CHEMBL4102889
Mol file:1805-78-3.mol

Synonyms:ismine

Suppliers and Price of Ismine

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 6 raw suppliers

Chemical Property of Ismine

Chemical Property:

Vapor Pressure:6.63E-10mmHg at 25°C
Boiling Point:477°C at 760 mmHg
Flash Point:242.3°C
PSA：50.72000
Density:1.291g/cm³
LogP:2.68930
XLogP3:2.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:257.10519334
Heavy Atom Count:19
Complexity:299

Purity/Quality:: 98%,99%, ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CNC1=CC=CC=C1C2=CC3=C(C=C2CO)OCO3

Technology Process of Ismine

There total 5 articles about Ismine 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: 65.0%

: 6-(2-(methylamino)phenyl)benzo[d][1,3]dioxole-5-carboxylic acid

: 1805-78-3
(6-(2-(methylamino)phenyl)benzo[d][1,3]dioxol-5-yl)methanol

Guidance literature:: With lithium aluminium tetrahydride; In tetrahydrofuran; dichloromethane; Cooling;
DOI:10.3184/174751917X14894997017496

Reference yield:

6-bromopiperonylic acid: 60546-62-5
6-bromopiperonylic acid

: 1805-78-3
(6-(2-(methylamino)phenyl)benzo[d][1,3]dioxol-5-yl)methanol

Guidance literature:: Multi-step reaction with 5 steps

2: 75 percent / Pd⁰/Na₂CO₃ / 1,2-dimethoxy-ethane / Heating

4: 2,6-lutidine / 0.5 h / Ambient temperature

5: TBAF, H₂O / tetrahydrofuran / 0.5 h / Heating

With 2,6-dimethylpyridine; tetrabutyl ammonium fluoride; water; sodium carbonate; palladium; In tetrahydrofuran; 1,2-dimethoxyethane;
DOI:10.1016/S0040-4039(00)80787-X

Reference yield:

: 82463-71-6
N-methyl-2-bromo-4,5-(methylenedioxy)benzamide

: 1805-78-3
(6-(2-(methylamino)phenyl)benzo[d][1,3]dioxol-5-yl)methanol

Guidance literature:: Multi-step reaction with 4 steps

1: 75 percent / Pd⁰/Na₂CO₃ / 1,2-dimethoxy-ethane / Heating

3: 2,6-lutidine / 0.5 h / Ambient temperature

4: TBAF, H₂O / tetrahydrofuran / 0.5 h / Heating

With 2,6-dimethylpyridine; tetrabutyl ammonium fluoride; water; sodium carbonate; palladium; In tetrahydrofuran; 1,2-dimethoxyethane;
DOI:10.1016/S0040-4039(00)80787-X