Isometheptene

Base Information

• Chemical Name: Isometheptene
• CAS No.: 503-01-5
• Deprecated CAS: 65783-53-1
• Molecular Formula: C9H19 N
• Molecular Weight: 141.257
• Hs Code.: 2921199090
• European Community (EC) Number: 207-959-6
• UNII: Y7L24THH6T
• DSSTox Substance ID: DTXSID9023172
• Nikkaji Number: J77.677G
• Wikipedia: Isometheptene
• Wikidata: Q1098951
• NCI Thesaurus Code: C75929
• Metabolomics Workbench ID: 43686
• ChEMBL ID: CHEMBL1697841
• Mol file: 503-01-5.mol

Synonyms:isometheptene;isometheptene monohydrochoride;isometheptene, (+-)-isomer;isometheptene, maleate;isometheptene, maleate(+-)-isomer;isometheptene, monomaleate;isometheptene, monomaleate(+-)-isomer;isometheptene, monotartrate;isometheptene, mucate (2:1);Midrid;N,1,5-trimethyl-4-hexenylamine

Chemical Property of Isometheptene

Chemical Property:

• Appearance/Colour: Colorless, oily liq
• Vapor Pressure: 1.04mmHg at 25°C
• Refractive Index: 1.438
• Boiling Point: 177.5°Cat760mmHg
• PKA: 10.78±0.10(Predicted)
• Flash Point: 46.3°C
• PSA: 12.03000
• Density: 0.786g/cm³
• LogP: 2.73160
• Water Solubility.: 3.06g/L at 25℃
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 141.151749610
• Heavy Atom Count: 10
• Complexity: 101

Purity/Quality:

99.9% ^*data from raw suppliers

ISOMETHEPTENE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC=C(C)C)NC
• Uses: ctin (Knoll). 6-Methylamino-2-methylheptene is an intermediate for the synthesis of Isometheptene Maleate (I821325), which belongs to a group of sympathomimetic amine and shows very little antihypertensive activity. Isometheptene Maleate is used as an antispasmodic drug.
• Therapeutic Function: Muscle relaxant

Technology Process of Isometheptene

There total 3 articles about Isometheptene 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: 52.0%

6-Methyl-hept-5-en-2-on (110-93-0,129085-68-3) + methylamine hydrochloride (593-51-1) → isometheptene (503-01-5,65783-53-1)

Guidance literature:

With sodium cyanoborohydride; potassium hydroxide; In methanol; for 0.166667h; Inert atmosphere;

DOI:10.1021/jacs.5b01261

Reference yield:

6-Methyl-hept-5-en-2-on (110-93-0,129085-68-3) + methylamine (74-89-5) → isometheptene (503-01-5,65783-53-1)

Guidance literature:

Hydrogenation;

Reference yield:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 6-methylhept-5-en-2-amine (22462-79-9) → isometheptene (503-01-5,65783-53-1)

Guidance literature:

With ethanol; aluminium;

upstream raw materials:

formaldehyd

6-methylhept-5-en-2-amine

6-Methyl-hept-5-en-2-on

methylamine

Refernces