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ChemicalBook--->CAS DataBase List--->579476-26-9

579476-26-9

579476-26-9 Structure

579476-26-9 Structure
IdentificationBack Directory
[Name]

3-(PYRIMIDIN-2-YL)BENZOIC ACID
[CAS]

579476-26-9
[Synonyms]

P-016
AKOS BAR-2338
2-(3-Carboxyphenyl)pyrimidine
3-(2-Pyrimidinyl)benzoic acid
3-(PYRIMIDIN-2-YL)BENZOIC ACID
3-Pyrimidin-2-yl-benzoicacid95%
Benzoic acid, 3-(2-pyrimidinyl)-
3-(PYRIMIDIN-2-YL)BENZOIC ACID ISO 9001:2015 REACH
[Molecular Formula]

C11H8N2O2
[MDL Number]

MFCD05864812
[MOL File]

579476-26-9.mol
[Molecular Weight]

200.19
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H332-H335
[Precautionary statements ]

P261-P280-P305+P351+P338
[Hazard Codes ]

Xi,Xn
[Risk Statements ]

22
[Hazard Note ]

Irritant
[HS Code ]

2933599590
Hazard InformationBack Directory
[Synthesis]

2-Chloropyrimidine

1722-12-9

3-Carboxyphenylboronic acid pinacol ester

269409-73-6

3-(PYRIMIDIN-2-YL)BENZOIC ACID

579476-26-9

Pinacol ester of 3-carboxyphenylboronic acid (1 mmol), 2-chloropyrimidine (1.5 eq.) and Cs2CO3 (4.4 eq.) were added to a degassed DMF:H2O (10:1 ratio, 0.3 M) solution under nitrogen atmosphere. The mixture was degassed once and then Pd(PPh3)4 (5% molar ratio) was added. The reaction mixture was heated to 110°C. After completion of the reaction, the solvent was removed under vacuum to give a dark colloidal residue. The residue was dissolved in EtOAc and H2O and then acidified with 2 M HCl to pH 2. The organic layer was separated and the aqueous layer was further extracted with EtOAc (2 times). The organic layers were combined, dried with MgSO4 and concentrated in vacuum to obtain the residue. The residue was dried in vacuum and subsequently purified by fast chromatography using 10-30% EtOAc/petroleum ether and 1% acetic acid as eluent to give the target compound 3-pyrimidin-2-yl-benzaldehyde. The compound was prepared as a white solid (79% yield) by Suzuki coupling reaction.1H NMR (400 MHz, DMSO-d6) δ 8.99 (t, J = 1.5Hz, 1H), 8.95 (d, J = 4.9Hz, 2H), 8.61 (d, J = 7.9Hz, 1H), 8.09 (d, J = 7.7Hz, 1H), and 7.68 (d, J = 7.8 Hz, 1H), 7.50 (t, J = 4.9 Hz, 1H).LCMS retention time 2.96 min, m/z 201.1 [M + H].

[References]

[1] Patent: WO2016/198507, 2016, A1. Location in patent: Page/Page column 40; 51
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