Isomethadone

Base Information

• Chemical Name: Isomethadone
• CAS No.: 466-40-0
• Molecular Formula: C21H27NO
• Molecular Weight: 309.451
• NSC Number: 117867
• UNII: 12L95QD6KV
• DSSTox Substance ID: DTXSID40861955
• Nikkaji Number: J5.897A,J238.967C
• Wikipedia: Isomethadone
• Wikidata: Q6086074
• NCI Thesaurus Code: C76085
• Metabolomics Workbench ID: 155875
• ChEMBL ID: CHEMBL2107418
• Mol file: 466-40-0.mol

Synonyms:isomethadone;isomethadone hydrobromide;isomethadone hydrochloride;isomethadone hydrochloride, (+-)-isomer;isomethadone hydrochloride, (R)-isomer;isomethadone hydrochloride, (S)-isomer;isomethadone hydrochloride, monohydrate, (+-)-isomer;isomethadone, (R)-isomer;isomethadone, (S)-isomer

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Chemical Property of Isomethadone

Chemical Property:

• Vapor Pressure: 2.2E-07mmHg at 25°C
• Melting Point: 25°C
• Refractive Index: 1.5614 (estimate)
• Boiling Point: 423.7°Cat760mmHg
• PKA: 8.99±0.28(Predicted)
• Flash Point: 126.5°C
• PSA: 20.31000
• Density: 1.009g/cm³
• LogP: 4.14950
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 309.209264485
• Heavy Atom Count: 23
• Complexity: 346

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C

Technology Process of Isomethadone

There total 5 articles about Isomethadone 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:

6-dimethylamino-5-methyl-4,4-diphenyl-hexan-3-one-imine (14474-54-5) → isomethadone (466-40-0)

Guidance literature:

With hydrogenchloride;

DOI:10.1021/ja01169a015 DOI:10.1021/ja01181a023

Reference yield:

2,2-diphenyl-3-methyl-4-(dimethylamino)-butyronitrile (6293-01-2) → isomethadone (466-40-0)

Guidance literature:

Multi-step reaction with 2 steps

1: diethyl ether; xylene / Behandeln des Reaktionsgemisches mit wss. Salzsaeure

2: aqueous hydrochloric acid

With hydrogenchloride; diethyl ether; xylene;

DOI:10.1021/ja01181a023

Reference yield:

2,2-diphenyl-3-methyl-4-(dimethylamino)-butyronitrile (6293-01-2) + ethylmagnesium bromide (925-90-6) → isomethadone (466-40-0)

Guidance literature:

With toluene; anschliessendes Erwaermen mit wss. Salzsaeure;

DOI:10.1021/ja01192a065

upstream raw materials:

6-dimethylamino-5-methyl-4,4-diphenyl-hexan-3-one-imine

2,2-diphenyl-3-methyl-4-(dimethylamino)-butyronitrile

ethylmagnesium bromide

1,1-diphenylbutan-2-one

Downstream raw materials:

dimethyl-(2-methyl-3,3-diphenyl-propyl)-amine

(5S)-isomethadone

(R)-1-dimethylamino-2-methyl-3.3-diphenyl-hexanone-⁽⁴⁾

trimethyl-(2-methyl-4-oxo-3,3-diphenyl-hexyl)-ammonium; iodide