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CAS No. : | 1251013-42-9 | MDL No. : | MFCD14581542 |
Formula : | C9H8BrN3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WDILKVDGYVAARP-UHFFFAOYSA-N |
M.W : | 270.08 | Pubchem ID : | 71305759 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 56.77 |
TPSA : | 56.49 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) : | -6.27 cm/s |
Log Po/w (iLOGP) : | 2.15 |
Log Po/w (XLOGP3) : | 2.36 |
Log Po/w (WLOGP) : | 1.67 |
Log Po/w (MLOGP) : | 1.2 |
Log Po/w (SILICOS-IT) : | 1.26 |
Consensus Log Po/w : | 1.73 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.25 |
Solubility : | 0.153 mg/ml ; 0.000566 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.19 |
Solubility : | 0.176 mg/ml ; 0.000651 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.05 |
Solubility : | 0.242 mg/ml ; 0.000897 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.16 |
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 |
---|---|---|
In ethanol at 80℃; for 3h; | 1 Step 1: To a solution of 5-bromopyrimidin-2-amine (3.0 g, 17 mmol) in EtOH (20 mL) was added ethyl 3-bromo-2-oxopropanoate (5.04 g, 25.9 mmol). The reaction was stirred at 80°C for 3 h. After cooling to room temperature, TEA (2.40 mL, 17.2 mmol) was added. The mixture was stirred at 25°C for 0.5 h. The mixture was concentrated, and the residue was purified by column chromatography on silica (0-50% ethyl acetate/petroleum ether) to give ethyl 6- bromoimidazo[l,2-a]pyrimidine-2-carboxylate. MS: 270 and 272 (M + 1). NMR (500 MHz, CDCb) d 8.70 - 8.62(m, 2H), 8.12 (s, 1H), 4.46 (q, J = 5.40 Hz, 2H), 1.43 (t, J = 3.60 Hz, 3H) and ethyl 6-bromoimidazo[l,2-a]pyrimidine-3-carboxylate as a solid. MS: 270 and 272 (M + 1). NMR (500 MHz, CDCb) d 9.72 (s, 1H), 8.01 (s, 1H), 8.40 (s, 1H), 4.44 (q, J = 5.10 Hz, 2H), 1.44 (t, J = 4.40 Hz, 3H). |
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