4-(N-(4-cyclohexylbenzyl)-2-(2,3,4,5,6-pentafluoro-N-methylphenylsulfonamido)acetamido)-2-hydroxybenzoic acid

Base Information

• Chemical Name: 4-(N-(4-cyclohexylbenzyl)-2-(2,3,4,5,6-pentafluoro-N-methylphenylsulfonamido)acetamido)-2-hydroxybenzoic acid
• CAS No.: 1334493-07-0
• Molecular Formula: C₂₉H₂₇F₅N₂O₆S
• Molecular Weight: 626.601
• European Community (EC) Number: 830-118-5
• Nikkaji Number: J3.091.907F
• ChEMBL ID: CHEMBL1829876
• Mol file: 1334493-07-0.mol

Synonyms:BP-1-102

Chemical Property of 4-(N-(4-cyclohexylbenzyl)-2-(2,3,4,5,6-pentafluoro-N-methylphenylsulfonamido)acetamido)-2-hydroxybenzoic acid

Chemical Property:

• Boiling Point: 749.2±70.0 °C(Predicted)
• PKA: 3.15±0.10(Predicted)
• Density: 1.474±0.06 g/cm3(Predicted)
• Storage Temp.: Inert atmosphere,Store in freezer, under -20°C
• XLogP3: 6.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 626.15099857
• Heavy Atom Count: 43
• Complexity: 1050

Purity/Quality:

99%, ^*data from raw suppliers

BP1-102 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CN(CC(=O)N(CC1=CC=C(C=C1)C2CCCCC2)C3=CC(=C(C=C3)C(=O)O)O)S(=O)(=O)C4=C(C(=C(C(=C4F)F)F)F)F
• Uses: BP-1-102 is a potent and selective STAT3 inhibitor. STAT3 is a cytoplasmic transcription factor that induces the expression of genes related to tumorigenesis. BP 1-102 exhibits antitumor activity against Waldenstrom macroglobulinemia, a rare form of B cell non-Hodgkin lymphoma.

Technology Process of 4-(N-(4-cyclohexylbenzyl)-2-(2,3,4,5,6-pentafluoro-N-methylphenylsulfonamido)acetamido)-2-hydroxybenzoic acid

There total 15 articles about 4-(N-(4-cyclohexylbenzyl)-2-(2,3,4,5,6-pentafluoro-N-methylphenylsulfonamido)acetamido)-2-hydroxybenzoic acid 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%

benzyl 2-(benzyloxy)-4-(N-(4-cyclohexylbenzyl)-2-(2,3,4,5,6-pentafluoro-N-methylphenylsulfonamido)acetamido)benzoate (1334493-48-9) → 4-(N-(4-cyclohexylbenzyl)-2-(2,3,4,5,6-pentafluoro-N-methylphenylsulfonamido)acetamido)-2-hydroxybenzoic acid (1334493-07-0)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In tetrahydrofuran; methanol; at 20 ℃; Inert atmosphere;

DOI:10.1016/j.bmcl.2011.06.056

Reference yield: 99.0%

→ 4-(N-(4-cyclohexylbenzyl)-2-(2,3,4,5,6-pentafluoro-N-methylphenylsulfonamido)acetamido)-2-hydroxybenzoic acid (1334493-07-0)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In tetrahydrofuran; methanol; for 3h;

Reference yield:

benzyl 4-amino-2-(benzyloxy)benzoate (1241832-99-4) → 4-(N-(4-cyclohexylbenzyl)-2-(2,3,4,5,6-pentafluoro-N-methylphenylsulfonamido)acetamido)-2-hydroxybenzoic acid (1334493-07-0)

Guidance literature:

Multi-step reaction with 6 steps

1: acetic acid / methanol / 3 h / 45 °C / Inert atmosphere; Molecular sieve

2: sodium cyanoborohydride / methanol / 20 °C / Inert atmosphere

3: dichlorotriphenylphosphorane / chloroform / 12 h / 60 °C / Inert atmosphere

4: lithium hydroxide monohydrate / tetrahydrofuran; water / 0.17 h / 20 °C / Inert atmosphere

5: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 20 °C / Inert atmosphere

6: palladium 10% on activated carbon; hydrogen / tetrahydrofuran; methanol / 20 °C / Inert atmosphere

With lithium hydroxide monohydrate; palladium 10% on activated carbon; hydrogen; sodium cyanoborohydride; acetic acid; N-ethyl-N,N-diisopropylamine; dichlorotriphenylphosphorane; In tetrahydrofuran; methanol; dichloromethane; chloroform; water;

DOI:10.1016/j.bmcl.2011.06.056

upstream raw materials:

benzyl 2-(benzyloxy)-4-(N-(4-cyclohexylbenzyl)-2-(2,3,4,5,6-pentafluoro-N-methylphenylsulfonamido)acetamido)benzoate

benzyl 4-amino-2-(benzyloxy)benzoate

benzyl 2-(benzyloxy)-4-((4-cyclohexylbenzyl)amino)benzoate

benzyl 2-(benzyloxy)-4-(N-(4-cyclohexylbenzyl)-2-(2,2,2-trifluoro-N-methylacetamido)acetamido)benzoate

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