2,4-Dichloro-5-iodopyrimidine
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2,4-Dichloro-5-iodopyrimidine
structure -
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CAS No:
13544-44-0
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Formula:
C4HCl2IN2
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Chemical Name:
2,4-Dichloro-5-iodopyrimidine
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Synonyms:
Pyrimidine,2,4-dichloro-5-iodo-;2,4-Dichloro-5-iodopyrimidine;5-Iodo-2,4-dichloropyrimidine;NSC 97872;2,4-Chloro-5-iodopyrimidine
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CAS No:
2,4-Dichloro-5-iodopyrimidine Basic Attributes
274.87
274.87
1312995-182-4
97872
DTXSID90294754
29335990
Characteristics
25.8
2.8
off-white solid
2'+-.0.06 g/cm3(Predicted)
71-72 °C
310.2±22.0 °C(Predicted)
141.4±22.3 °C
1.663
0.00111mmHg at 25°C
Safety Information
Ⅲ
6.1
2811
3
22-37/38-41
26-39
Xn
P261-P280-P301 + P310-P305 + P351 + P338
H301-H315-H318-H335
|Danger|H301 (95%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 40 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2,4-Dichloro-5-iodopyrimidine Use and Manufacturing
Intermediate 1: Preparation of 2, 4-dichloro-5-iodopyrimdine To a suspension of 5-iodouracil (10.0 g; 42 mmol) in N, N-dimethylaniline (11.0 mL) was added POCl1) Preparation of 2, 4-dichloro-5-iodopyrimidine:; Starting from 5-iodouracil (10g, 42 mmol)) and N, N-dimethylaniline (11.0 mL), the desired product is obtained according to procedure 1 in 92 percent yield (10.6 g) after chromatographic purification (silica gel, dichloromethane). 5-bromo- or 5-iodouracil (1.0 equiv.) is suspended in N, N-dimethylaniline, treated with phosphorus oxychloride (10.0 equiv.) and stirred for 90 minutes at 125° C. After cooling to room temperature, excess phosphorus oxychloride is removed under vacuum. The residue is poured into ice-water. After 2 hours the crystals that have formed are filtered off at the pump and washed with water. Next, the crystals are dissolved in ethyl acetate. The organic phase is washed with saturated sodium hydrogen carbonate solution and saturated sodium sulphite solution and dried over sodium sulphate. After removal of the solvent the chromatographic purification is performed.; Starting from 5-iodouracil (10g, 42 mmol)) and N, N-dimethylaniline (11.0 mL), the desired product is obtained according to procedure 1 in 92percent yield (10.6 g) after chromatographic purification (silica gel, dichloromethane). To a suspension of 5-iodouracil (10.0 g; 42 mmol) in A/, N-dimethylaniline (11.0 mL) was added POCb (64.4 g, 39.2 mL, 420 mmol). The resulting mixture was heated to 90 °C and was stirred at this temperature for 90 min. After cooling to room temperature, excess POCIA mixture of 5-iodo-2, 4-pimidine-diol (4.76 g, 0.02 mol) and DIPEA(1 mL) in POC13 (30 mL) was refluxed overnight and then the resulting solutionwas concentrated under reduced pressure. Saturated NaHCO3 solution wasadded to adjust the pH to 7 and the resulting mixture was extracted with DCM (3X50 mL). The organic layer was dried over Mg504 and concentrated invacuo. The residue was purified by flash chromatography (EAIPE=1 :50) to give2, 4-Dichloro-5-iodo-pimidine 2 as a white solid (4.38 g, 80percent yield).
Computed Properties
Molecular Weight:274.87
XLogP3:2.8
Hydrogen Bond Acceptor Count:2
Exact Mass:273.85615
Monoisotopic Mass:273.85615
Topological Polar Surface Area:25.8
Heavy Atom Count:9
Complexity:103
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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