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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 24332-20-5 | MDL No. : | MFCD00008486 |
Formula : | C5H12O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DYOZNCVZPFIXLU-UHFFFAOYSA-N |
M.W : | 120.15 | Pubchem ID : | 47520 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 29.4 |
TPSA : | 27.69 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.07 cm/s |
Log Po/w (iLOGP) : | 2.05 |
Log Po/w (XLOGP3) : | -0.05 |
Log Po/w (WLOGP) : | 0.25 |
Log Po/w (MLOGP) : | -0.25 |
Log Po/w (SILICOS-IT) : | 0.16 |
Consensus Log Po/w : | 0.43 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.29 |
Solubility : | 61.7 mg/ml ; 0.514 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.08 |
Solubility : | 99.7 mg/ml ; 0.83 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.67 |
Solubility : | 25.9 mg/ml ; 0.215 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.26 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | 3271 |
Hazard Statements: | H225-H315-H319-H335 | Packing Group: | Ⅲ |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53% | Stage #1: at 20 - 60℃; for 1.25 h; Stage #2: at 70℃; for 0.75 h; Stage #3: With sodium hydroxide In methanol at 0 - 100℃; for 1.75 h; |
a) 5-Methoxypyrimidin-2-amine (I-22). [0207] Phosphorus pentachloride (8.07 g; 38.78 mmol; 1 eq) was added portion-wise to methoxyacetaldehyde dimethyl acetal (5 mL; 38.78 mmol; 1 eq) kept at 20°C. The reaction mixture was heated at 60°C for 1 hour and 15 minutes, then cooled down to 0°C, before adding anhydrous dimethylformamide (9 mL; 116.3 mmol; 3 eq) dropwise. The reaction mixture was heated at 70°C for 45 minutes, then cooled at 0°C before adding methanol (40 mL) followed by sodium hydroxide (20.1 g; 504 mmol; 13 eq) and guanidine nitrate (9.46 g; 77.56 mmol; 2 eq). The reaction mixture was stirred at 0°C for 15 minutes. The reaction mixture was allowed to reach at room temperature and methanol was evaporated. The resulting solution was heated at 100°C for 1 hour and 30 minutes. Water (200 mL) and ice was added and the aqueous layer was extracted with dichloromethane (3 x 250 mL). The combined organic layers were washed with saturated sodium chloride (150 mL), dried over sodium sulfate, filtered and concentrated to dryness. The title compound 5-methoxypyrimidin-2-amine was obtained in 53 percent yield (2.6 g) as a brown solid. 1H-NMR (DMSO-d6): δ (ppm) 3.73 (s, 3H), 6.16 (s, 2H), 8.04 (s, 2H). |
53% | Stage #1: at 20 - 60℃; for 1.25 h; Stage #2: at 0 - 70℃; for 0.75 h; Stage #3: With sodium hydroxide In methanol at 0 - 100℃; for 1.75 h; |
a) 5-Methoxypyrimidin-2-amine (1-22). NaOH, MeOH Phosphorus pentachloride (8.07 g; 38.78 mmol; 1 eq) was added portion-wise to methoxyacetaldehyde dimethyl acetal (5 mL; 38.78 mmol; 1 eq) kept at 20°C. The reaction mixture was heated at 60°C for 1 hour and 15 minutes, then cooled down to 0°C, before adding anhydrous dimethylformamide (9 mL; 116.3 mmol; 3 eq) dropwise. The reaction mixture was heated at 70°C for 45 minutes, then cooled at 0°C before adding methanol (40 mL) followed by sodium hydroxide (20.1 g; 504 mmol; 13 eq) and guanidine nitrate (9.46 g; 77.56 mmol; 2 eq). The reaction mixture was stirred at 0°C for 15 minutes. The reaction mixture was allowed to reach at room temperature and methanol was evaporated. The resulting solution was heated at 100°C for 1 hour and 30 minutes. Water (200 mL) and ice was added and the aqueous layer was extracted with dichloromethane (3 x 250 mL). The combined organic layers were washed with saturated sodium chloride (150 mL), dried over sodium sulfate, filtered and concentrated to dryness. The title compound 5- methoxypyrimidin-2-amine was obtained in 53percent yield (2.6 g) as a brown solid. 1H- NMR (DMSO-d6): δ (ppm) 3.73 (s, 3H), 6.16 (s, 2H) , 8.04 (s, 2H). |
20% | Stage #1: at 30 - 60℃; for 1.25 h; Stage #2: at 0 - 70℃; for 1.25 h; Stage #3: With sodium hydroxide In methanol at 20 - 40℃; for 0.25 h; |
Step 1: PCl5 (42.0 g, 200 mmol) was added in portions to 1,1,2-trimethoxyethane (25.2 mL, 200 mmol) maintained below 30° C. The mixture was then heated to 60° C. for 75 minutes followed by cooling to 0° C. 45 mL of DMF (600 mmol) was drop-wise added and the mixture was stirred at room temperature for 30 minutes, followed by stirring for 45 minutes at 70° C. After cooling, 200 mL of MeOH was added at 0° C., followed by NaOH (60 g, 2.6 mol) and guanidine nitrate (48 g, 400 mmol) below 40° C. After stirring at room temperature for 15 minutes, MeOH was removed under vacuum, and the residue was heated at 100° C. for 1 hour. The mixture was then poured onto ice, exacted with CHCl3, dried over Na2SO4 and filtered. Solvent evaporation gave a brown oil, which after CC with EtOAc gave 5.02 g (20percent) of yellow solid 5-methoxy-2-aminopyrimidine. The structure was confirmed by 1H-NMR and EI-MS. EI-MS (m/z) 125 (M+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | Stage #1: at 0 - 20℃; for 0.5 h; Stage #2: at 0 - 55℃; for 1 h; Stage #3: With hydrazine hydrate In ethanol for 3 h; Inert atmosphere |
To 1,1,2-trimethoxyethane (300 mmol, 1.0 equiv.) at 0°C with stirring was added phosphorus pentachloride (300 mmol, 1.0 equiv.) portion-wise (temperature was kept below 20°C). The mixture was stirred for 30 minutes at ambient temperature and re-cooled to 0°C. Anhydrous DMF (880 mmol, 2.9 equiv.) was added dropwise via addition funnel (temperature was kept below 20°C) and the mixture was slowly warmed to 55 °C () as a light amber solid |
[ 94158-44-8 ]
(2-Methoxyethoxy)acetaldehyde dimethyl acetal
Similarity: 0.93
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(2-Methoxyethoxy)acetaldehyde dimethyl acetal
Similarity: 0.93