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CAS No. : | 37482-64-7 | MDL No. : | MFCD00234338 |
Formula : | C7H9ClN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VEGXTHMAVSWQTH-UHFFFAOYSA-N |
M.W : | 172.61 | Pubchem ID : | 15288671 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.43 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 43.31 |
TPSA : | 35.01 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) : | -5.76 cm/s |
Log Po/w (iLOGP) : | 2.57 |
Log Po/w (XLOGP3) : | 2.24 |
Log Po/w (WLOGP) : | 1.84 |
Log Po/w (MLOGP) : | 1.02 |
Log Po/w (SILICOS-IT) : | 2.25 |
Consensus Log Po/w : | 1.98 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.59 |
Solubility : | 0.441 mg/ml ; 0.00255 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.61 |
Solubility : | 0.423 mg/ml ; 0.00245 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.18 |
Solubility : | 0.113 mg/ml ; 0.000655 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.03 |
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 |
---|---|---|
59% | for 48 h; Reflux | Cs2CO3 (6.6 g, 20.2 mmol) and 46 mL of EtOH were added to 2,4-dichloro-6-)pyrimidine (3.0 g, 18.4mmol), and the mixture was stirred for 48 hours under reflux. After filtering solids, the filtrate was purified by columnchromatography to obtain the title compound (1.88 g, 59 percent).1H-NMR (CDCl3) δ 6.47 (1H, s), 4.41 (2H, q), 2.42 (3H, s), 1.39 (3H, t) |
51% | With sodium hydride In tetrahydrofuran; mineral oil at 20℃; for 5 h; Inert atmosphere | To a stirred solution containing 2.01 g (12.3 mmol) of 2,4-dichloro-6-methylpyrimidine in 40 mL of anhydrous THF was added 927 mg (38.6 mmol) of NaH (60percent suspension in oil) and 392 μL (12.9 mmol) of EtOH. The reaction mixture was stirred at room temperature for 5 h and then poured slowly into 200 mL of water. The crude reaction mixture was extracted with two 300-mL portions of EtOAc. The combined organic phase was washed with brine, dried (MgSO4) and concentrated under diminished pressure. The residue was purified by chromatography on a silica gel column (15 * 6 cm). Elution with 19:1 hexane/EtOAc afforded 2-chloro-4-ethoxy-6-methylpyrimidine as a colorless solid: yield 2.16 g (51percent); mp 37-38 °C; silica gel TLC Rf 0.41 (4:1 hexane/EtOAc); 1H NMR (CDCl3) δ 1.38 (t, 3H, J = 7.2 Hz), 2.42 (s, 3H), 4.42 (d, 2H, J = 7.2 Hz) and 6.46 (s, 1H); 13C NMR (CDCl3) δ 14.4, 23.8, 63.5, 105.7, 159.8, 169.8 and 170.9; mass spectrum (APCI), m/z 173.0477 (M+H)+ (C7H10N2OCl requires m/z 173.0482). |
51% | With sodium hydride In tetrahydrofuran; mineral oil at 20℃; for 5 h; | To a stirred solution containing 2.01 g (12.3 mmol) of 2,4-dichloro-6-methylpyrimidine in 40 mL of anhydrous THF was added 927 mg (38.6 mmol) of NaH (60percent suspension in oil) and 392 jiL (12.9 mmol) of EtOH. The reaction mixture was stirred for 5 h at room temperature and then slowly poured into 200 mL of water. The crude was extracted with two 300-mL portions of EtOAc. The combined organic phase was washed with brine, dried (MgSO4) and concentrated under diminished pressure. The residue was purified by chromatography on a silica gel column (15 x 6 cm). Elution with 19:1 hexane—EtOAc afforded 39 as a colorless solid: yield 2.16 g (51percent); mp 37-38 °C; silica gel TLC Rf 0.41 (4:1 hexane—EtOAc); ‘H NMR (CDC13, 400 MHz) 1.38 (t, 3H, J= 7.2 Hz), 2.42 (s, 3H), 4.42 (d, 2H, J= 7.2 Hz) and 6.46 (s, 1H); ‘3C NMR (CDCI3, 100 MHz) 14.4, 23.8,63.5, 105.7, 159.8, 169.8 and 170.9; mass spectrum (APCI), m/z 173.0477 (M+H) (C7H10N2OC1 requires 173.0482). |
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