5-(4-Fluorophenyl)nicotinic acid

Base Information

• Chemical Name: 5-(4-Fluorophenyl)nicotinic acid
• CAS No.: 364064-17-5
• Molecular Formula: C12H8FNO2
• Molecular Weight: 217.1958
• Hs Code.: 2933399990
• UNII: T2R9CAT3ER
• DSSTox Substance ID: DTXSID90464036
• Nikkaji Number: J2.130.565K
• Wikidata: Q82289211
• Mol file: 364064-17-5.mol

Synonyms:5-(4-Fluorophenyl)nicotinic acid;364064-17-5;5-(4-fluorophenyl)pyridine-3-carboxylic Acid;3-(4-FLUOROPHENYL)-5-PYRIDINECARBOXYLIC ACID;T2R9CAT3ER;Sarizotan metabolite M217;EMD 50929;EMD-50929;MFCD06410260;5-(4-fluorophenyl)-3-pyridinecarboxylic acid;3-PYRIDINECARBOXYLIC ACID, 5-(4-FLUOROPHENYL)-;UNII-T2R9CAT3ER;SCHEMBL2900222;5-(4-Fluorophenyl)nicotinicacid;DTXSID90464036;KISDAKHYANOMTN-UHFFFAOYSA-N;AMY19746;AKOS004118680;AB24242;AS-66294;SY015852;BB 0223905;CS-0060239;EN300-98389;A823233;J-510706;F2167-1026;Z825018900;5-(4-fluorophenyl)pyridine-3-carboxylic acid, AldrichCPR;5-(4-fluorophenyl)pyridine-3-carboxylic acid;5-(4-Fluorophenyl)nicotinic Acid

Chemical Property of 5-(4-Fluorophenyl)nicotinic acid

Chemical Property:

• Vapor Pressure: 1.17E-07mmHg at 25°C
• Refractive Index: 1.593
• Boiling Point: 415.7 °C at 760 mmHg
• PKA: 2.08±0.10(Predicted)
• Flash Point: 205.2 °C
• PSA: 50.19000
• Density: 1.318 g/cm³
• LogP: 2.58590
• Storage Temp.: Store below +30°C.
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 217.05390666
• Heavy Atom Count: 16
• Complexity: 251

Purity/Quality:

98%Min ^*data from raw suppliers

5-(4-Fluorophenyl)nicotinicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=CC(=CN=C2)C(=O)O)F

Technology Process of 5-(4-Fluorophenyl)nicotinic acid

There total 6 articles about 5-(4-Fluorophenyl)nicotinic 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:

5-bromo-3-pyridinecarboxylic acid (20826-04-4) + 4-fluoroboronic acid (1765-93-1) → EMD 50929 (364064-17-5)

Guidance literature:

5-bromo-3-pyridinecarboxylic acid; With benzotriazol-1-ol; Wang resin; diisopropyl-carbodiimide; In N,N-dimethyl-formamide;

4-fluoroboronic acid; With potassium phosphate; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In N,N-dimethyl-formamide; at 80 ℃; for 24h;

With trifluoroacetic acid; In dichloromethane; for 0.333333h;

DOI:10.1016/j.tetlet.2004.11.153

Reference yield:

5-bromo-3-pyridinecarboxylic acid (20826-04-4) + 4-fluoroboronic acid (1765-93-1) + pyrographite (7440-44-0) → EMD 50929 (364064-17-5)

Guidance literature:

With sodium hydroxide; In water;

Reference yield:

ethyl 5-(4-fluorophenyl)nicotinate (1258269-07-6) → EMD 50929 (364064-17-5)

Guidance literature:

With water; lithium hydroxide; In 1,4-dioxane; at 23 ℃;

DOI:10.1016/j.bmcl.2010.08.121

upstream raw materials:

5-bromo-3-pyridinecarboxylic acid

4-fluoroboronic acid

pyrographite

methyl 5-(4-fluorophenyl)nicotinate

Downstream raw materials:

C₂₀H₁₇FN₂O

1-[5-(4-fluorophenyl)pyridin-3-yl]-3-phenylprop-2-yn-1-one

5-(4-fluorophenyl)nicotinaldehyde

3-(4-fluorophenyl)pyridine

Refernces

• 1、 Kort, Michael E.,Atkinson, Robert N.,Thomas, James B.,Drizin, Irene,Johnson, Matthew S.,Secrest, Matthew A.,Gregg, Robert J.,Scanio, Marc J.C.,Shi, Lei,Hakeem, Ahmed H.,Matulenko, Mark A.,Chapman, Mark L.,Krambis, Michael J.,Liu, Dong,Shieh, Char-Chang,Zhang, Xufeng,Simler, Gricelda,Mikusa, Joseph P.,Zhong, Chengmin,Joshi, Shailen,Honore, Prisca,Roeloffs, Rosemarie,Werness, Stephen,Antonio, Brett,Marsh, Kennan C.,Faltynek, Connie R.,Krafte, Douglas S.,Jarvis, Michael F.,Marron, Brian E.. "Subtype-selective Nav1.8 sodium channel blockers: Identification of potent, orally active nicotinamide derivatives". scheme or table. p. 6812 - 6815. Retrieved 2011/01/04.
• 2、 -. "Method for producing 5-aryl nicotinaldehydes". . . Retrieved 2008/06/13.