CID 9982135

Base Information

• Chemical Name: CID 9982135
• CAS No.: 289903-41-9
• Molecular Formula: C₂₈H₃₉NO₅
• Molecular Weight: 469.621
• DSSTox Substance ID: DTXSID70433629
• ChEMBL ID: CHEMBL1277576
• Mol file: 289903-41-9.mol

Synonyms:PSY-279;289903-41-9;CHEMBL1277576;[2-[(4-tert-butylphenyl)methyl]-3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propyl] 2,2-dimethylpropanoate;Propanoic acid, 2,2-dimethyl-, 3-[4-(1,1-dimethylethyl)phenyl]-2-[[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]methyl]propyl ester;CID 9982135;SCHEMBL6377282;DTXSID70433629;BDBM50330654;N-[2-(4-t-butylbenzyl)-3-(pivaloyloxy)propyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide;N-[3-pivaloyloxy-2-(4-t-butylbenzyl)propyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide

Chemical Property of CID 9982135

Chemical Property:

• XLogP3: 5.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 12
• Exact Mass: 469.28282334
• Heavy Atom Count: 34
• Complexity: 642

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)CC(CNC(=O)CC2=CC(=C(C=C2)O)OC)COC(=O)C(C)(C)C

Technology Process of CID 9982135

There total 4 articles about CID 9982135 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: 70.0%

→ N-[3-pivaloyloxy-2-(4-t-butylbenzyl)propyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide (289903-41-9)

Guidance literature:

Reference yield:

3-azido-2-(4-t-butylbenzyl)propyl pivalate (289903-22-6) → N-[3-pivaloyloxy-2-(4-t-butylbenzyl)propyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide (289903-41-9)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogen / 5 percent palladium on carbon / methanol / 2 h

2: CH₂Cl₂ / 20 °C

With hydrogen; palladium on activated charcoal; In methanol; dichloromethane;

DOI:10.1016/S0968-0896(01)00387-X

Reference yield:

Homovanillic acid (306-08-1) → N-[3-pivaloyloxy-2-(4-t-butylbenzyl)propyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide (289903-41-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 1,3-dicyclohexylcarbodiimide

2: CH₂Cl₂ / 20 °C

With dicyclohexyl-carbodiimide; In dichloromethane;

DOI:10.1016/S0968-0896(01)00387-X

upstream raw materials:

homovanillic acid pentafluorophenyl ester

N-[2-(4-tert-butylbenzyl)-3-pivaloyloxy-propyl]hydroxylamine

Homovanillic acid

3-azido-2-(4-t-butylbenzyl)propyl pivalate

Downstream raw materials:

N-[2-(4-tert-butylbenzyl)-3-(pivaloyloxy)propyl]-2-[4-(2-bromoethoxy)-3-methoxyphenyl]acetamide

N-[2-(4-tert-butylbenzyl)-3-(pivaloyloxy)propyl]-2-[4-(2-azidoethoxy)-3-methoxyphenyl]acetamide