5-BROMO-2-(METHYLTHIO)PYRIMIDINE
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5-BROMO-2-(METHYLTHIO)PYRIMIDINE
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CAS No:
14001-67-3
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Formula:
C5H5BrN2S
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Chemical Name:
5-BROMO-2-(METHYLTHIO)PYRIMIDINE
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Synonyms:
5-BROMO-2-METHYLSULFANYLPYRIMIDINE;5-BROMO-2-(METHYLTHIO)PYRIMIDINE;5-Bromo-2-(methylthio)pyrimidine ,98%;5-broMo-2-MethylpyriMidine-1-thiol;2-Methylsulfanyl-5-broMopyriMidine;5-BroMo-2-(Methylthio)pyriMidine;Pyrimidine, 5-bromo-2-(methylthio)-
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CAS No:
Characteristics
51.1
1.7
White Crystalline Powder of Flakes
1.72±0.1 g/cm3(Predicted)
63-68℃
281.2±13.0 °C(Predicted)
123.9±19.8 °C
1.636
0.00615mmHg at 25°C
Safety Information
Ⅱ
8
UN 1759 8/PG 2
3
22-34
26-36/37/39-45
Xi,Xn,C
Irritant
P280-P305 + P351 + P338-P310
H302-H314
|Danger|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P264, P270, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P405, and P501|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
5-BROMO-2-(METHYLTHIO)PYRIMIDINE Use and Manufacturing
Step 1: Compound 1 (103 g, 0.5022 mol, 1.0 eq), Compound A (70.4 g, 1.045 mol, 2.0 eq), triethylamine (152.5 g, 1.5067 mol, 3.0 eq), CuI (4.8 g, 0.0251 mol, 0.05 eq) And 500 mL of toluene was added to the reaction flask, and the nitrogen was replaced twice, then Pd(PPh3)4 (8.7 g, 0.0075 mol, 0.015 eq), PPh3 (4.0 g, 0.0151 mol, 0.03 eq) was added, and the temperature was raised under nitrogen protection. The reaction was carried out for 50 hours at 50 degrees, and the reaction was detected by TLC (PE/EA = 2/1), and the starting of the reaction was completed. Heating was stopped, cooled, filtered through celite pad, and the filtrate was concentrated to give a pale yellow solid compound 2 (73.7g, 0.3794mol), 75.6% yield
Computed Properties
Molecular Weight:205.08
XLogP3:1.7
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:203.93568
Monoisotopic Mass:203.93568
Topological Polar Surface Area:51.1
Heavy Atom Count:9
Complexity:83
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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5-BROMO-2-(METHYLTHIO)PYRIMIDINE
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