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CAS No. : | 148214-56-6 | MDL No. : | MFCD09953511 |
Formula : | C5H6BrN3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OFKKQTPLZJNGOF-UHFFFAOYSA-N |
M.W : | 204.03 | Pubchem ID : | 45789781 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 40.63 |
TPSA : | 61.03 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.94 cm/s |
Log Po/w (iLOGP) : | 1.67 |
Log Po/w (XLOGP3) : | 0.85 |
Log Po/w (WLOGP) : | 0.84 |
Log Po/w (MLOGP) : | -0.07 |
Log Po/w (SILICOS-IT) : | 0.89 |
Consensus Log Po/w : | 0.84 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.02 |
Solubility : | 1.96 mg/ml ; 0.00958 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.71 |
Solubility : | 3.93 mg/ml ; 0.0193 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.28 |
Solubility : | 1.07 mg/ml ; 0.00526 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.18 |
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 |
---|---|---|
99.4% | for 2 h; Reflux | To a suspension of 5-bromo-2chloro-pyrimidin-4amine (137.3 g, 658 mmol) inmethanol (1 L) was added portionwise sodium methoxide (83.5 g; I .54 mol). The reactionmixture was stirred for 2 h. at reflux. The reaction mixture was concentrated to a small volume(—400 mL) and poured into a saturated solution of ammonium chloride in water (1.2 L). This mixture was allowed to stir for 15 mm, after which the water layer was extracted with ethylacetate. The combined ethyl acetate layers were washed with brine, dried over sodium sulfate, filtered and concentrated to yield 5-bromo-2-methoxypyrimidin-4-amine (133.7 g, 99.4percent). |
99.4% | for 2 h; Reflux | (b) 5-Bromo-2-methoxv-pvrimidin-4-amine (W TJO223)To a suspension of 5-bromo-2-chloro-pyrimidin-4-amine (137.3 g, 658 mmol) inmethanol (1 L) was added portion-wise sodium methoxide (83.5 g; 1.54 mol). The reactionmixture was stirred for 2 h. at reflux. The reaction mixture was concentrated to a small volume (—‘400 mL) and poured into a saturated solution of ammonium chloride in water (1.2 L). This mixture was allowed to stir for 15 mm, after which the water layer was extracted with ethyl acetate. The combined ethyl acetate layers were washed with brine, dried oversodium sulfate, filtered and concentrated to yield 5-bromo-2-methoxypyrimidin-4-amine(133.7 g, 99.4percent). |
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