4-Nonylphenylboronic acid

Base Information

• Chemical Name: 4-Nonylphenylboronic acid
• CAS No.: 256383-45-6
• Molecular Formula: C₁₅H₂₅BO₂
• Molecular Weight: 248.173
• Hs Code.: 2931900090
• UNII: 2SY8DS7Y3D
• ChEMBL ID: CHEMBL485946
• DSSTox Substance ID: DTXSID10404611
• Nikkaji Number: J3.293.770E
• Pharos Ligand ID: MRR9KS782PF7
• Wikidata: Q15405293
• Wikipedia: 4-Nonylphenylboronic_acid
• Mol file: 256383-45-6.mol

Synonyms:256383-45-6;4-N-Nonylphenylboronic acid;4-Nonylphenylboronic acid;(4-nonylphenyl)boronic Acid;4-N-NONYLBENZENEBORONIC ACID;4-(n-nonyl) Benzeneboronic Acid;B-(4-Nonylphenyl)boronic acid;4-(n-Nonyl)benzeneboronic Acid;4-N-Nonylphenylboronicacid;1-Borono-4-(non-1-yl)benzene;Boronic acid,B-(4-nonylphenyl)-;p-nonylphenylboronic acid;(4-nonylphenyl)boranediol;FAAH/MAGL-IN-4;4-nonylbenzene boronic acid;2SY8DS7Y3D;Nonylbenzeneboronic acid;NBBA;CHEMBL485946;SCHEMBL3405525;BDBM26134;DTXSID10404611;Boronic acid, B-(4-nonylphenyl)-;MFCD02093070;AKOS004116472;AS-60762;PD021233;HY-118158;CS-0065332;FT-0619309;A877527;Q15405293

Chemical Property of 4-Nonylphenylboronic acid

Chemical Property:

• Vapor Pressure: 1.26E-06mmHg at 25°C
• Melting Point: 82-85 °C
• Refractive Index: 1.501
• Boiling Point: 385.311 °C at 760 mmHg
• PKA: 8.72±0.16(Predicted)
• Flash Point: 186.83 °C
• PSA: 40.46000
• Density: 0.976 g/cm³
• LogP: 2.65950
• Storage Temp.: -20°C
• Solubility.: Soluble in DMSO (up to 30 mg/ml)
• Water Solubility.: Insoluble in water.
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 248.1947602
• Heavy Atom Count: 18
• Complexity: 189

Purity/Quality:

97% ^*data from raw suppliers

4-(N-Nonyl)BenzeneboronicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B(C1=CC=C(C=C1)CCCCCCCCC)(O)O
• Description: Nonylbenzeneboronic acid (CAS 256383-45-6) is a potent and selective inhibitor of fatty acid amide hydrolase (FAAH, the enzyme which hydrolyzes and deactivates anandamide), IC50=9.1 nM1. Also inhibits monoacylglycerol lipase (MAGL, the enzyme which hydrolyzes 2-arachidonoyl-glycerol), IC50=7.9 μM.1
• Uses: 4-n-Nonylbenzeneboronic acid is a potent inhibitor of fatty acid amide hydrolase. It is also able to inhibit monoacylglycerol lipase (MAGL), which hydrolyzes 2-arachidonoyl glycerol (2-AG).

Technology Process of 4-Nonylphenylboronic acid

There total 6 articles about 4-Nonylphenylboronic 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:

4-n-nonylbenzeneboronic acid pinacolate (1356840-19-1) → (4-n-nonylphenyl)boronic acid (256383-45-6)

Guidance literature:

4-n-nonylbenzeneboronic acid pinacolate; With potassium hydrogen fluoride; In methanol; water; for 0.5h;

With chloro-trimethyl-silane; water; In acetonitrile; for 1h;

DOI:10.1016/j.bmcl.2011.12.043

Reference yield:

1-nitro-4-nonylbenzene → (4-n-nonylphenyl)boronic acid (256383-45-6)

Guidance literature:

Multi-step reaction with 4 steps

1.1: palladium on activated charcoal; hydrogen / ethanol

2.1: hydrogenchloride; sodium nitrite / water / Cooling with ice

3.1: dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; palladium diacetate; triethylamine / 1,4-dioxane / 80 °C

4.1: potassium hydrogen fluoride / methanol; water / 0.5 h

4.2: 1 h

With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; hydrogenchloride; potassium hydrogen fluoride; palladium on activated charcoal; hydrogen; palladium diacetate; triethylamine; sodium nitrite; In 1,4-dioxane; methanol; ethanol; water;

DOI:10.1016/j.bmcl.2011.12.043

Reference yield:

dihydroxy-nonyl-borane (3088-78-6) → (4-n-nonylphenyl)boronic acid (256383-45-6)

Guidance literature:

Multi-step reaction with 5 steps

1.1: dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate monohydrate; palladium diacetate / toluene

2.1: palladium on activated charcoal; hydrogen / ethanol

3.1: hydrogenchloride; sodium nitrite / water / Cooling with ice

4.1: dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; palladium diacetate; triethylamine / 1,4-dioxane / 80 °C

5.1: potassium hydrogen fluoride / methanol; water / 0.5 h

5.2: 1 h

With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; hydrogenchloride; potassium phosphate monohydrate; potassium hydrogen fluoride; palladium on activated charcoal; hydrogen; palladium diacetate; triethylamine; sodium nitrite; In 1,4-dioxane; methanol; ethanol; water; toluene; 1.1: Suzuki coupling;

DOI:10.1016/j.bmcl.2011.12.043

upstream raw materials:

4-n-nonylbenzeneboronic acid pinacolate

C₁₅H₂₃I

dihydroxy-nonyl-borane

para-nitrophenyl triflate

Downstream raw materials:

4-nonyllphenyl benzoate

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