3-Pyrimidin-5-yl-benzoic acid

Base Information

• Chemical Name: 3-Pyrimidin-5-yl-benzoic acid
• CAS No.: 852180-74-6
• Molecular Formula: C11H8N2O2
• Molecular Weight: 200.197
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID00400506
• Nikkaji Number: J2.960.358H
• Wikidata: Q82203510
• ChEMBL ID: CHEMBL4177427
• Mol file: 852180-74-6.mol

Synonyms:3-Pyrimidin-5-yl-benzoic acid;852180-74-6;3-pyrimidin-5-ylbenzoic Acid;3-(pyrimidin-5-yl)benzoic acid;3-(5-Pyrimidinyl)benzoic acid;SCHEMBL941437;3-(pyrimidin-5-yl)benzoicacid;CHEMBL4177427;DTXSID00400506;URQRFVRGUHUTMI-UHFFFAOYSA-N;MFCD05864810;AKOS004117330;SB39038;3-pyrimidin-5-ylbenzoic acid, AldrichCPR;TS-02827;BB 0222967;FT-0749351;EN300-745644;J-513097;Z992239950

Chemical Property of 3-Pyrimidin-5-yl-benzoic acid

Chemical Property:

• Vapor Pressure: 1.33E-08mmHg at 25°C
• Refractive Index: 1.619
• Boiling Point: 442.3 °C at 760 mmHg
• Flash Point: 221.3 °C
• PSA: 63.08000
• Density: 1.302 g/cm³
• LogP: 1.84180
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 200.058577502
• Heavy Atom Count: 15
• Complexity: 227

Purity/Quality:

97% ^*data from raw suppliers

3-Pyrimidin-5-yl-benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Pyrimidin-5-yl-benzoic acid

There total 1 articles about 3-Pyrimidin-5-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: 45.0%

5-bromopyrimidine (4595-59-9) + 3-carboxyphenylboronic acid pinacol ester (269409-73-6) → 3-(pyrimidin-5-yl)benzoic acid (852180-74-6)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; potassium phosphate; In 1,4-dioxane; water; at 95 ℃; Inert atmosphere;

DOI:10.1016/j.ejmech.2017.12.085

Reference yield: 69.4%

3-(pyrimidin-5-yl)benzoic acid (852180-74-6) + cadmium(II) nitrate hexahydrate → bis(3-pyrimidin-5-ylbenzoate)diaquacadmium(II)

Guidance literature:

In water; N,N-dimethyl-formamide; High Pressure; mixt. of Ca(NO3)2*6H2O and ligand (2:1) added to mixt, of DMF/H2O (5:3 v/v), stirred for 30 min, heated in an autoclave at 60°C for 3 d; slowly cooled to room temp.;

DOI:10.1016/j.inoche.2011.04.036

Reference yield: 62.0%

3-(pyrimidin-5-yl)benzoic acid (852180-74-6) + zinc(II) nitrate hexahydrate → bis(3-pyrimidin-5-ylbenzoate)diaquazinc(II) dihydrate

Guidance literature:

In water; N,N-dimethyl-formamide; High Pressure; mixt. of Zn(NO3)2*6H2O and ligand (2:1) added to mixt, of DMF/H2O (5:3 v/v), stirred for 30 min, heated in an autoclave at 60°C for 3 d; slowly cooled to room temp.;

DOI:10.1016/j.inoche.2011.04.036

upstream raw materials:

5-bromopyrimidine

3-carboxyphenylboronic acid pinacol ester