4-Pyridin-3-yl-benzoic acid

Base Information

• Chemical Name: 4-Pyridin-3-yl-benzoic acid
• CAS No.: 4385-75-5
• Molecular Formula: C12H9NO2
• Molecular Weight: 199.209
• Hs Code.: 2933399090
• European Community (EC) Number: 630-136-1
• DSSTox Substance ID: DTXSID30363918
• Nikkaji Number: J763.136G
• Wikidata: Q82147658
• ChEMBL ID: CHEMBL4539725
• Mol file: 4385-75-5.mol

Synonyms:4-Pyridin-3-yl-benzoic acid;4385-75-5;4-(3-Pyridyl)benzoic acid;4-(pyridin-3-yl)benzoic acid;4-pyridin-3-ylbenzoic Acid;4-(3'-Pyridyl)benzoic acid;4-pyrid-3-ylbenzoic acid;4-(3-Pyridinyl)benzoic acid;CHEMBL4539725;4-(pyridin-3-yl)-benzoic acid;4-[pyridin-3-yl]-benzoic acid;4-(3pyridyl)benzoic acid;SCHEMBL208351;4-(pyridin-3-yl) benzoic acid;DTXSID30363918;CHEBI:195080;10.10-OXYBIS(PHENOXARSINE);BDBM50520254;MFCD03426513;AKOS004114005;AB14987;FS-1290;NCGC00374196-01;4-pyridin-3-yl-benzoic acid, AldrichCPR;AM803909;BB 0222735;CS-0036181;FT-0635261;FT-0656535;EN300-214837

Chemical Property of 4-Pyridin-3-yl-benzoic acid

Chemical Property:

• Melting Point: 271-274 °C
• Boiling Point: 398.8 °C at 760 mmHg
• PKA: 3.65±0.10(Predicted)
• Flash Point: 195 °C
• PSA: 50.19000
• Density: 1.241 g/cm³
• LogP: 2.44680
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 199.063328530
• Heavy Atom Count: 15
• Complexity: 222

Purity/Quality:

≥99% ^*data from raw suppliers

4-(3''-Pyridyl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Pyridin-3-yl-benzoic acid

There total 12 articles about 4-Pyridin-3-yl-benzoic 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: 96.0%

methyl 4-(3-pyridinyl)benzoate (90395-47-4) → 4-(pyridine-3-yl)benzoic acid (4385-75-5)

Guidance literature:

methyl 4-(3-pyridinyl)benzoate; With methanol; sodium hydroxide; water; at 20 - 50 ℃;

With hydrogenchloride; In water; pH=4;

Reference yield: 85.0%

3-Bromopyridine (626-55-1,163928-56-1) + 4-carboxyphenylboronic acid (14047-29-1) → 4-(pyridine-3-yl)benzoic acid (4385-75-5)

Guidance literature:

With potassium carbonate; bis-triphenylphosphine-palladium(II) chloride; In water; acetonitrile; for 24h; Reflux; Inert atmosphere;

Reference yield: 78.0%

3-Bromopyridine (626-55-1,163928-56-1) + 3-Carboxyphenylboronic acid (25487-66-5) → 4-(pyridine-3-yl)benzoic acid (4385-75-5)

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In 1,2-dimethoxyethane; at 100 ℃; for 4h; Inert atmosphere;

DOI:10.1016/j.bmcl.2020.127480

upstream raw materials:

3-Bromopyridine

4-carboxyphenylboronic acid

4-(pyridin-3-yl)benzaldehyde

4-formylphenylboronic acid,

Downstream raw materials:

(2R,3R)-2-(3-Cyano-benzyl)-3-(4-pyridin-3-yl-benzoylamino)-butyric acid methyl ester

4-(1-oxido-3-pyridinyl)benzoic acid