4,6-Dihydroxy-2-(methylthio)pyrimidine
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4,6-Dihydroxy-2-(methylthio)pyrimidine
structure -
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CAS No:
1979-98-2
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Formula:
C5H6N2O2S
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Chemical Name:
4,6-Dihydroxy-2-(methylthio)pyrimidine
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Synonyms:
4(3H)-Pyrimidinone,6-hydroxy-2-(methylthio)-;4(1H)-Pyrimidinone,6-hydroxy-2-(methylthio)-;4,6-Pyrimidinediol,2-(methylthio)-;6-Hydroxy-2-(methylthio)-4(3H)-pyrimidinone;2-(Methylthio)-4,6-dihydroxypyrimidine;4,6-Dihydroxy-2-(methylmercapto)pyrimidine;4,6-Dihydroxy-2-(methylthio)pyrimidine;2-Methylsulfanylpyrimidine-4,6-diol;NSC 44557;6-Hydroxy-2-(methylthio)-4-pyrimidinone;6-Hydroxy-2-(methylthio)-4(1H)-pyrimidinone;2-Methylthiopyrimidine-4,6-diol;2-Methylmercapto-4,6-dihydroxypyrimidine
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CAS No:
4,6-Dihydroxy-2-(methylthio)pyrimidine Basic Attributes
158.18
158.18
217-839-5
44557
DTXSID90173499
29339900
Characteristics
87
0.1
White Powder
1.55±0.1 g/cm3(Predicted)
<300 °C
220.6°C at 760 mmHg
198.5±23.2 °C
1.682
-20°C Freezer
Safety Information
NONH for all modes of transport
2
22-24/25
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 5 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4,6-Dihydroxy-2-(methylthio)pyrimidine Use and Manufacturing
Step a: 2-Methylsulfanyl-pyrimidine-4, 6-diol (19a) ; Methyl iodide (32, 64g, 220 mmol) was added dropwise to a suspension of thiobarbituric acid (29g, 200 mmol) in EtOH (300ml) and 2M NaOH solution in water (110ml) at room temperature. The mixture was stirred at room temperature overnight and then stirred for two hours at 60Preparation of 2-Methylthio-4, 6-dihydroxypyrimidine 1.0m thiobarbituric acid sodium salt was dissolved in 1.5m 1 N aqueous sodium hydroxide solution and 50 ml methanol in a SS autoclave to obtain a mixture. To this 0.5m methyl chloride was fed in 1 to 2 hours. The obtained reaction mass was stirred for 2 to 6 hours at 25-30°C, a second lot of 0.5m methyl chloride was fed in 1 to 2 hours and mass was stirred at 25-30°C for 6-8 hours. To this, 0.05m methyl chloride was fed and reaction mass was stirred for 2 to 6 hours. After the end of reaction HPLC indicated 85percent 2-methylthio- 4, 6- dihydroxypyrimidine and 5percent 2-methylthio-4-methoxy-6-hydroxypyrimidine. Yield of product was 75-80 mole percent.
4,6-Dihydroxy-2-methylthiopyrimidine is an intermediate of the herbicides fluoropyrsulfuron and pyrimidine salicylic acid herbicides bispyribac, pyriminobac and pyrithiobac.
Computed Properties
Molecular Weight:158.18
XLogP3:0.1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:158.01499861
Monoisotopic Mass:158.01499861
Topological Polar Surface Area:87
Heavy Atom Count:10
Complexity:222
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4,6-Dihydroxy-2-(methylthio)pyrimidine
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