3,4,5,6,7,8-Hexahydro-1-[(4-methoxyphenyl)methyl]isoquinoline

Base Information

• Chemical Name: 3,4,5,6,7,8-Hexahydro-1-[(4-methoxyphenyl)methyl]isoquinoline
• CAS No.: 51072-35-6
• Molecular Formula: C17H21 N O
• Molecular Weight: 255.36
• Hs Code.: 2933499090
• European Community (EC) Number: 256-949-8
• UNII: VBJ2EL4DFM
• DSSTox Substance ID: DTXSID60199080
• Nikkaji Number: J261.627K
• Mol file: 51072-35-6.mol

Synonyms:51072-35-6;3,4,5,6,7,8-HEXAHYDRO-1-[(4-METHOXYPHENYL)METHYL]ISOQUINOLINE;1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline;EINECS 256-949-8;VBJ2EL4DFM;1-(4-methoxybenzyl)-3,4,5,6,7,8-hexahydroisoquinoline;3,4,5,6,7,8-Hexahydro-1-((4-methoxyphenyl)methyl)isoquinoline;1-(p-methoxybenzyl)-3,4,5,6,7,8-hexahydroisoquinoline;Isoquinoline, 3,4,5,6,7,8-hexahydro-1-((4-methoxyphenyl)methyl)-;UNII-VBJ2EL4DFM;SCHEMBL2065396;DTXSID60199080;IYZRINJHKVQAQC-UHFFFAOYSA-N;3,4,5,6,7,8-Hexahydro-1-[methyl]isoquinoline;3,4,5,6,7,8-HEXAHYDRO-1-(4-METHOXYBENZYL)ISOQUINOLINE

Chemical Property of 3,4,5,6,7,8-Hexahydro-1-[(4-methoxyphenyl)methyl]isoquinoline

Chemical Property:

• Vapor Pressure: 2.21E-06mmHg at 25°C
• Boiling Point: 404.4°C at 760 mmHg
• PKA: 8.14±0.20(Predicted)
• Flash Point: 160.2°C
• PSA: 21.59000
• Density: 1.1g/cm³
• LogP: 3.38860
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 255.162314293
• Heavy Atom Count: 19
• Complexity: 375

Purity/Quality:

99% ^*data from raw suppliers

1-(p-Methoxybenzyl)-3,4,5,6,7,8-hexahydroisoquinoline ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)CC2=NCCC3=C2CCCC3
• Uses: 1-(p-Methoxybenzyl)-3,4,5,6,7,8-hexahydroisoquinoline is a useful synthetic compound.

Technology Process of 3,4,5,6,7,8-Hexahydro-1-[(4-methoxyphenyl)methyl]isoquinoline

There total 5 articles about 3,4,5,6,7,8-Hexahydro-1-[(4-methoxyphenyl)methyl]isoquinoline 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: 97.0%

N-(2-cyclohex-1-enylethyl)-2-(4-methoxyphenyl)-acetamide (51072-34-5) → 1-(4-methoxybenzyl)-3,4,5,6,7,8-hexahydro-isoquinoline (51072-35-6)

Guidance literature:

With trichlorophosphate; In toluene; for 4h; Reflux;

Reference yield: 96.0%

(S)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline (30356-08-2,57849-23-7) → 1-(4-methoxybenzyl)-3,4,5,6,7,8-hexahydro-isoquinoline (51072-35-6)

Guidance literature:

(S)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline; With sodium hypochlorite; In 1,2-dichloro-ethane; for 0.00666667h; Flow reactor;

With potassium hydroxide; sodium hydroxide; In monoethylene glycol diethyl ether; at 30 ℃; for 0.626667h; Reagent/catalyst; Solvent; Temperature; Flow reactor;

Reference yield:

C17H22ClNO → 1-(4-methoxybenzyl)-3,4,5,6,7,8-hexahydro-isoquinoline (51072-35-6)

Guidance literature:

With sodium hydroxide; at 47 - 60 ℃;

upstream raw materials:

N-(2-cyclohex-1-enylethyl)-2-(4-methoxyphenyl)-acetamide

4-Methoxyphenylacetic acid

2-(1-cyclohexenyl)ethylamine

(S)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline

Downstream raw materials:

(Z)-2-Formyl-1-<(4-methoxyphenyl)methylene>-1,2,3,4,5,6,7,8-octahydroisoquinoline

(E)-2-Formyl-1-<(4-methoxyphenyl)methylene>-1,2,3,4,5,6,7,8-octahydroisoquinoline

(+)-1-(p-methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline

(+)-1-(p-hydroxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline