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CAS No. : | 443956-55-6 | MDL No. : | MFCD08272105 |
Formula : | C6H8Br2N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BZPYQOTWDYNOCC-UHFFFAOYSA-N |
M.W : | 283.95 | Pubchem ID : | 44119611 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 52.51 |
TPSA : | 59.14 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) : | -6.73 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.83 |
Log Po/w (WLOGP) : | 1.73 |
Log Po/w (MLOGP) : | 0.93 |
Log Po/w (SILICOS-IT) : | 1.16 |
Consensus Log Po/w : | 1.13 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.09 |
Solubility : | 0.23 mg/ml ; 0.000811 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.69 |
Solubility : | 0.577 mg/ml ; 0.00203 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.35 |
Solubility : | 1.26 mg/ml ; 0.00444 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.64 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
75% | at 20℃; for 1 h; | To a stirred solution of (2-aminopyridin-3-yl)methanol (22.1 g, 178 mmol) in AcOH (350 mL) was added bromine (9.0 mL, 178 mol) drop wise at rt over 1 hour. The reaction mixture was stirred at rt overnight, then filtered. The filter cake was washed with MTBE (50 mL) and dried in vacuo at 60 °C for 2 hours to give the title compound as a yellow solid (37.9 g, 75percent). MS (ESI, pos. ion) m/z: 203.0 (M-80 +1). |
75% | at 20℃; | The compound (2-aminopyridin-3-yl) methanol (22.1 g, 178 mmol)Was dissolved in AcOH (350 mL)Then at room temperature, to the reaction mixture was added dropwise bromine (9. OmL, 178mol),The reaction mixture was stirred overnight at room temperature. The reaction mixture was suction filtered, the filter cake was washed with MTABE (50 mL) and dried under vacuum at 60 ° C to give the title compound as a yellow solid (37.9 g, 75percent). |
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