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CAS No. : | 60561-50-4 | MDL No. : | MFCD12198887 |
Formula : | C7H8N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZDUBLLCAMMIGFH-UHFFFAOYSA-N |
M.W : | 152.15 | Pubchem ID : | 12420762 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 37.9 |
TPSA : | 52.08 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) : | -7.21 cm/s |
Log Po/w (iLOGP) : | 1.55 |
Log Po/w (XLOGP3) : | 0.03 |
Log Po/w (WLOGP) : | 0.19 |
Log Po/w (MLOGP) : | -0.39 |
Log Po/w (SILICOS-IT) : | 1.02 |
Consensus Log Po/w : | 0.48 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.01 |
Solubility : | 14.9 mg/ml ; 0.0982 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.68 |
Solubility : | 32.1 mg/ml ; 0.211 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.12 |
Solubility : | 1.16 mg/ml ; 0.00766 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.5 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
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 |
---|---|---|
Using <strong>[60561-50-4]methyl 2-(2-pyrimidyl)acetate</strong> in the procedure of Example 6, the product is 2-methoxy-2-(2-pyrimidyl)thioacetamide. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuric acid; In methanol; | A mixture of 2-(2-pyrimidyl)acetonitrile, concentrated sulfuric acid (two molar equivalents) and methanol is heated at reflux for 6 hours, then concentrated and basified with aqueous sodium carbonate solution. Extracting with chloroform, then concentrating and distilling the extracts under reduced pressure gives methyl 2-(2-pyrimidyl)acetate. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydrogencarbonate; lithium bromide; In acetone; at 60.0℃; for 24.0h; | To 6.2g <strong>[60561-50-4]methyl 2-pyrimidin-2-ylacetate</strong> (40.75mmol) in 250mL of acetone, were added successively 14.04g (167mmol) in powder form NaHCO3, 13.2mL (203.75mmol) chloroacetaldehyde and then 3.54g (40.75mmol) of lithium bromide. The batch was heated at 60 deg.C for 24 hours. Then, the reaction mixture was concentrated to dryness, dissolved in ethyl acetate, washed with water, dried over MgSO4, filtered, and then concentrated to dryness. The solid thus obtained is then purified by silica gel chromatography (AcOEt). To give the desired product as an oily substance. | |
With sodium hydrogencarbonate; lithium bromide; In acetone; at 60.0℃; for 24.0h; | Step A: Methyl pyrrolo[1,2-a]pyrimidine-8-carboxylate (0122) To a solution of 6.2 g of <strong>[60561-50-4]methyl 2-pyrimidin-2-ylacetate</strong> (40.75 mmol) in 250 mL of acetone there are successively added 14.04 g (167 mmol) of NaHCO3 in the form of a powder, 13.2 mL (203.75 mmol) of chloroacetaldehyde and then 3.54 g (40.75 mmol) of lithium bromide. The batch is heated at 60 C. for 24 hours. The reaction mixture is then concentrated to dryness, taken up in ethyl acetate, washed with water, dried over MgSO4, filtered and then concentrated to dryness. The solid thereby obtained is then purified by chromatography over silica gel (AcOEt). The expected product is obtained in the form of an oil. (0123) Mass spectrum: (0124) Empirical formula: C8H8N2O2 (0125) LC/MS: m/z=[M+H]+=177 |
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