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CAS No. : | 2134-36-3 | MDL No. : | MFCD08275064 |
Formula : | C8H9ClN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LXIAVLIGRIDNHQ-UHFFFAOYSA-N |
M.W : | 200.62 | Pubchem ID : | 12677176 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 48.09 |
TPSA : | 52.08 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.26 cm/s |
Log Po/w (iLOGP) : | 1.94 |
Log Po/w (XLOGP3) : | 1.78 |
Log Po/w (WLOGP) : | 1.62 |
Log Po/w (MLOGP) : | 0.8 |
Log Po/w (SILICOS-IT) : | 2.14 |
Consensus Log Po/w : | 1.65 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.35 |
Solubility : | 0.899 mg/ml ; 0.00448 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.49 |
Solubility : | 0.646 mg/ml ; 0.00322 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.14 |
Solubility : | 0.145 mg/ml ; 0.000721 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.86 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
57.7% | for 0.5 h; Reflux | ethyl 4-chloro-2-methylpyrimidine-5-carboxylate Phosphorus oxychloride (50 mL, 23.33 mmol) was added to ethyl 2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxylate (Intermediate 174, 4.25 g, 23.33 mmol). The insoluble mixture was refluxed for 30 minutes. The product was soluble in POCl3 where as the starting material was not. The excess POCl3 was removed under vacuum. The mixture was evaporated to dryness and redissolved in EtOAc (100 mL), and washed sequentially with water (75 mL) and saturated brine (75 mL). The organic layer was dried over MgSO4, filtered and evaporated to afford crude product. The crude product was purified by flash silica chromatography, elution gradient 10 to 30percent EtOAc in isohexane. Pure fractions were evaporated to dryness to afford ethyl 4-chloro-2-methylpyrimidine-5-carboxylate (2.70 g, 57.7percent) as a colourless oil. 1H NMR (400.132 MHz, CDCl3) δ 1.42 (3H, t), 2.78 (3H, s), 4.44 (2H, q), 9.05 (1H, s) m/z (ESI+) (M+H)+=201; HPLC tR=2.17 min. |
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