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

Base Information

• Chemical Name: (S)-1,2,3,4,5,6,7,8-Octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline
• CAS No.: 51072-36-7
• Molecular Formula: C17H23 N O
• Molecular Weight: 257.376
• Hs Code.: 2933499090
• European Community (EC) Number: 256-950-3,250-144-5,260-988-6
• DSSTox Substance ID: DTXSID80952699
• Nikkaji Number: J261.628I
• Mol file: 51072-36-7.mol

Synonyms:51072-36-7;1-(4-methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline;(S)-1,2,3,4,5,6,7,8-OCTAHYDRO-1-[(4-METHOXYPHENYL)METHYL]ISOQUINOLINE;30356-07-1;1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline;1,2,3,4,5,6,7,8-Octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline;EINECS 260-988-6;1-(4-methoxy-benzyl)-1,2,3,4,5,6,7,8-octahydro-isoquinoline;EINECS 250-144-5;EINECS 256-950-3;MFCD09833511;57849-23-7;1,2,3,4,5,6,7,8-Octahydro-1-((4-methoxyphenyl)methyl)isoquinoline;(1)-1,2,3,4,5,6,7,8-Octahydro-1-((4-methoxyphenyl)methyl)isoquinoline;(S)-1,2,3,4,5,6,7,8-Octahydro-1-((4-methoxyphenyl)methyl)isoquinoline;EINECS 250-145-0;SCHEMBL2064742;(R)-1,2,3,4,5,6,7,8-Octahydro-1-[(4-methoxyphenyl)methyl]isochinolin;DTXSID80952699;Isoquinoline, 1,2,3,4,5,6,7,8-octahydro-1-((4-methoxyphenyl)methyl)-, (S)-;BCP32697;AC8033;SB36478;SB37426;CS-12621;SY128009;FT-0772561;A913422;W-111145;(+)-1-(p-methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline;(+-)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline;(R)-1-(4-Methoxy-benzyl)-1,2,3,4,5,6,7,8-octahydro-isoquinoline;1-[(4-methoxyphenyl)-methyl]-1,2,3,4,5,6,7,8-octahydro-isoquinoline;Isoquinoline, 1,2,3,4,5,6,7,8-octahydro-1-((4-methoxyphenyl)methyl)-;(+/-)-1,2,3,4,5,6,7,8-Octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline

Chemical Property of (S)-1,2,3,4,5,6,7,8-Octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline

Chemical Property:

• Melting Point: 199 °C(Solv: water (7732-18-5))
• Boiling Point: 394.8±27.0 °C(Predicted)
• PKA: 10.20±0.40(Predicted)
• PSA: 21.26000
• Density: 1.07±0.1 g/cm3(Predicted)
• LogP: 3.79900
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 257.177964357
• Heavy Atom Count: 19
• Complexity: 328

Purity/Quality:

97% ^*data from raw suppliers

1-(4-Methoxy-benzyl)-1,2,3,4,5,6,7,8-octahydro-isoquinoline 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)CC2C3=C(CCCC3)CCN2

Technology Process of (S)-1,2,3,4,5,6,7,8-Octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline

There total 19 articles about (S)-1,2,3,4,5,6,7,8-Octahydro-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: 99.0%

4-Methoxyphenylacetic acid (104-01-8) + 2-(1-cyclohexenyl)ethylamine (3399-73-3) → (+)-1-(p-methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline (51072-36-7,57849-23-7)

Guidance literature:

4-Methoxyphenylacetic acid; 2-(1-cyclohexenyl)ethylamine; In 5,5-dimethyl-1,3-cyclohexadiene; at 70 - 80 ℃; Dean-Stark;

With trichlorophosphate; In 5,5-dimethyl-1,3-cyclohexadiene; at 50 - 110 ℃; for 3.16667h;

With sodium tetrahydroborate; water; sodium hydroxide; at 25 - 30 ℃; pH=5 - 5.5;

Reference yield: 97.1%

1-(4-methoxybenzyl)-3,4,5,6,7,8-hexahydro-isoquinoline (51072-35-6) → (+)-1-(p-methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline (51072-36-7,57849-23-7)

Guidance literature:

With sodium tetrahydroborate; ethanol; at 0 - 20 ℃; for 11h;

Reference yield: 83.0%

(S)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline (30356-08-2,57849-23-7) → (+)-1-(p-methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline (51072-36-7,57849-23-7)

Guidance literature:

(S)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline; With sodium hypochlorite; In tert-butyl methyl ether; at -10 - 25 ℃; for 4h;

With potassium hydroxide; In methanol; tert-butyl methyl ether; at 5 - 25 ℃; for 2h;

With sodium tetrahydroborate; sodium hydroxide; In tert-butyl methyl ether; water; at 5 - 25 ℃; for 2h;

upstream raw materials:

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

(R)-2-(6-methoxy-2-naphthyl)propionic acid

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

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

Downstream raw materials:

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

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

C₃₃H₂₉N₃O₆S

C₃₃H₂₉FN₂O₄S