5-Pyrimidinylboronic acid
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5-Pyrimidinylboronic acid
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CAS No:
109299-78-7
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Formula:
C4H5BN2O2
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Chemical Name:
5-Pyrimidinylboronic acid
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Synonyms:
4(5)-METHYL-1H-IMIDAZOLE-2-CARBALDEHYDE;4-METHYL-1H-IMIDAZOLE-2-CARBALDEHYDE;Boronic acid, 5-pyrimidinyl- (9CI);Pyrimidine-5-Boronic;PYRIMIDINYL-5-BORONIC ACID;5-Pyrimidinylboronic acid;5-Pyrimidylboronic Acid (contains varying amounts of Anhydride);Pyrimidine-5-boronic acid ,97%
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CAS No:
Characteristics
66.2
-1.84360
off-white powder
1.33±0.1 g/cm3(Predicted)
110-114 °C
334.7±34.0 °C(Predicted)
156.2±25.7 °C
1.535
Soluble in Ether, MeOH, DMSO, THF.
4.95E-05mmHg at 25°C
Safety Information
IRRITANT
22-36/37/38
22-26-36/37/39-36
Xi,Xn
Irritant
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Danger|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 137 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
5-Pyrimidinylboronic acid Use and Manufacturing
5-Pyrimidineboronic acid; 'BuLi (3.02 ml, 2M solution in hexane, 7.55 mmol) was added dropwise to a stirring solution of 5-bromopyrimidine (1 g, 6.29 mmol) and triisopropylborate (1.46 ml, 7.55 mmol) in anhydrous toluene (16 ml) and anhydrous THF (4 ml) at-70°C under a nitrogen atmosphere. The reaction mixture was stirred at-70°C for 30 mins and then removed from the cold bath. When the internal temp. reached-20°C, the reaction was quenched by the dropwise addition of 2M HCI (10 ml). The mixture was allowed to warm to RT and then separated. The aqueous phase was taken to pH 5.5 with 2M KOH and extracted into THF (3 x 25 ml). The combined organic extracts were dried (MgS04), filtered and concentrated in vacuo to provide a colourless solid. The solid was slurried in acetonitrile (2 ml), collected by filtration and dried on the sinter to give the target boronic acid as a brilliant white solid (340 mg, 44percent). 8H(MeOD; 250MHz) 8.98 (2H, s), 9.14 (1H, s).To a solution of compound 5-bromopyrimidine (8 g, 50 mmol), trimethyl borate (4.6g, 60 mmol) in toluene and THF (150 mL, V/V=4: 1) was added n-BuLi (24 mL, 60 mmol, 2.5 M in hexane) at
suzuki reaction
Computed Properties
Molecular Weight:123.91
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:124.0444076
Monoisotopic Mass:124.0444076
Topological Polar Surface Area:66.2
Heavy Atom Count:9
Complexity:84.6
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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