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| CAS No.: | 5018-38-2 |
|---|---|
| Name: | 4,6-Dichloro-5-methoxypyrimidine |
| Molecular Structure: | |
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|
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| Formula: | C5H4Cl2N2O |
| Molecular Weight: | 179.006 |
| Synonyms: | NSC 252184; |
| EINECS: | 225-699-1 |
| Density: | 1.446 g/cm3 |
| Melting Point: | 66-68 °C |
| Boiling Point: | 257.8 °C at 760 mmHg |
| Flash Point: | 109.7 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 22-41 |
| Safety: | 26-39 |
| PSA: | 35.01000 |
| LogP: | 1.79200 |
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- 99170-93-1N-Methyl-2-oxazolamine
- 717878-06-31-(4-fluorophenyl)-4-nitro-1H-imidazole
| Conditions | Yield |
|---|---|
| With triethylamine; trichlorophosphate In toluene at 100 - 105℃; for 1.5h; Reflux; | 86% |
| With N,N-diethylaniline; trichlorophosphate In heptane-ethyl acetate | 75.6% |
| Stage #1: 4,6-Dihydroxy-5-methoxypyrimidine With trichlorophosphate for 1h; Heating / reflux; Stage #2: With N,N-diethylaniline at 20℃; Heating / reflux; | 40% |
- 141-43-5
ethanolamine
- 5018-38-2
4,6-dichloro-5-methoxypyrimidine
- 1309377-77-2
2-((6-chloro-5-methoxypyrimidin-4-yl)amino)ethanol
| Conditions | Yield |
|---|---|
| With potassium carbonate In 1,4-dioxane at 125℃; Inert atmosphere; | 100% |
| With potassium carbonate In 1,4-dioxane at 140℃; for 1h; Microwave irradiation; | |
| With potassium carbonate In 1,4-dioxane at 125℃; for 8h; | 10.5 g |
- 833486-94-5
4-amino-3-nitrophenylboronic acid pinacol ester
- 5018-38-2
4,6-dichloro-5-methoxypyrimidine
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,4-dioxane; water at 80℃; for 3h; Suzuki Coupling; | 100% |
- 832715-51-2
isopropyl 4-hydroxypiperidine-1-carboxylate
- 5018-38-2
4,6-dichloro-5-methoxypyrimidine
- 897732-25-1
4-(6-chloro-5-methoxy-pyrimidin-4-yloxy)-piperidine-1-carboxylic acid isopropyl ester
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In tetrahydrofuran at 5 - 10℃; for 2h; Inert atmosphere; | 98.6% |
| With potassium tert-butylate In tetrahydrofuran at 0℃; for 0.75h; | 85% |
| Stage #1: isopropyl 4-hydroxypiperidine-1-carboxylate With potassium tert-butylate In tetrahydrofuran at 20℃; for 0.5h; Stage #2: 4,6-dichloro-5-methoxypyrimidine In tetrahydrofuran at 20℃; for 8h; | 65% |
- 66399-30-2
(S)-1-(4-Fluoro-phenyl)-ethylamine
- 5018-38-2
4,6-dichloro-5-methoxypyrimidine
| Conditions | Yield |
|---|---|
| With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 50℃; for 24h; | 98% |
- 87120-72-7
1-(tert-butoxycarbonyl)-4-aminopiperidine
- 5018-38-2
4,6-dichloro-5-methoxypyrimidine
- 1079053-99-8
tert-butyl 4-(6-chloro-5-methoxypyrimidin-4-ylamino)piperidine-1-carboxylate
| Conditions | Yield |
|---|---|
| With potassium carbonate In tetrahydrofuran at 20℃; for 16h; | 96% |
- 109384-19-2
t-butyl 4-hydroxy piperidine-1-carboxylate
- 5018-38-2
4,6-dichloro-5-methoxypyrimidine
- 897732-98-8
4-(6-Chloro-5-methoxy-pyrimidin-4-yloxy)-piperidine-1-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In tetrahydrofuran at 0℃; for 1h; | 94.8% |
| Conditions | Yield |
|---|---|
| With ammonium hydroxide In water; isopropyl alcohol at 70℃; for 48h; Autoclave; | 94% |
| With ammonia In water; butan-1-ol at 85℃; for 8h; Sealed tube; | 90% |
| With ammonium hydroxide In butan-1-ol at 85℃; for 8h; Sealed tube; | 90% |
| Conditions | Yield |
|---|---|
| With sodium methylate In methanol at 0 - 5℃; for 1h; | 93% |
| With sodium methylate In methanol |
- 5018-38-2
4,6-dichloro-5-methoxypyrimidine
- 425394-89-4
4,6-dichloropyrimidin-5-ol
| Conditions | Yield |
|---|---|
| With aluminum (III) chloride In dichloromethane at 0 - 50℃; for 6h; | 91.11% |
| Stage #1: 4,6-dichloro-5-methoxypyrimidine With aluminum (III) chloride In 1,2-dichloro-ethane at 0 - 50℃; for 6h; Stage #2: With hydrogenchloride; water In methanol; 1,2-dichloro-ethane at 0 - 20℃; for 0.166667h; | 91.11% |
| With aluminum (III) chloride In 1,2-dichloro-ethane at 0 - 50℃; for 6h; |
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Specification
The IUPAC name of this chemical is 4,6-dichloro-5-methoxypyrimidine. With the CAS registry number 5018-38-2 and EINECS 225-699-1, it is also named as Pyrimidine, 4,6-dichloro-5-methoxy-. The product's categories are Pyrimidine Series; APIs & Intermediate; Pyrimidine; Pyrimidine Derivertives; Halides; Pyrazines, Pyrimidines & Pyridazines. It is a kind of off-white solid. In addition, the formula is C5H4Cl2N2O and the molecular weight is 179.00.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/LogD (pH 7.4): 1.57; (5)ACD/BCF (pH 5.5): 9.16; (6)ACD/BCF (pH 7.4): 9.16; (7)ACD/KOC (pH 5.5): 169.94; (8)ACD/KOC (pH 7.4): 169.94; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.01 Å2; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 38.9 cm3; (15)Molar Volume: 123.7 cm3; (16)Polarizability: 15.42×10-24 cm3; (17)Surface Tension: 46.9 dyne/cm; (18)Density: 1.446 g/cm3; (19)Flash Point: 109.7 °C; (20)Enthalpy of Vaporization: 47.54 kJ/mol; (21)Boiling Point: 257.8 °C at 760 mmHg; (22)Vapour Pressure: 0.023 mmHg at 25°C.
Preparation and Uses of 4,6-Dichloro-5-methoxypyrimidine: Using phosphorus oxychloride to chloridize 4,6-dihydrox -5-methoxypyrimidine to get the product. And using N, N-dimethylaniline to take off acid. Besides, it is used in the synthesis of pharmaceutical intermediates.
People can use the following data to convert to the molecule structure.
1. SMILES:Clc1ncnc(Cl)c1OC
2. InChI:InChI=1/C5H4Cl2N2O/c1-10-3-4(6)8-2-9-5(3)7/h2H,1H3
3. InChIKey:IJQIGKLDBGKSNT-UHFFFAOYAF
4. Std. InChI:InChI=1S/C5H4Cl2N2O/c1-10-3-4(6)8-2-9-5(3)7/h2H,1H3
5. Std. InChIKey:IJQIGKLDBGKSNT-UHFFFAOYSA-N