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CAS No. : | 848500-12-9 | MDL No. : | MFCD10698891 |
Formula : | C15H22BrN3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YMUBXPARJNDDLT-UHFFFAOYSA-N |
M.W : | 356.26 | Pubchem ID : | 45786979 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.6 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 89.93 |
TPSA : | 54.46 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.92 cm/s |
Log Po/w (iLOGP) : | 3.24 |
Log Po/w (XLOGP3) : | 3.59 |
Log Po/w (WLOGP) : | 2.96 |
Log Po/w (MLOGP) : | 2.42 |
Log Po/w (SILICOS-IT) : | 2.12 |
Consensus Log Po/w : | 2.87 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.19 |
Solubility : | 0.0229 mg/ml ; 0.0000643 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.42 |
Solubility : | 0.0135 mg/ml ; 0.000038 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.28 |
Solubility : | 0.0188 mg/ml ; 0.0000527 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.28 |
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 |
---|---|---|
32% | at 130 - 160℃; for 9.5 h; | A mixture of 2,6-dibromo-pyridine (3.5 g, 14.77 mmol) and piperidin-4-yl-carbamic acid te/f-butyl ester (1.478 g, 7.38 mmol) is heated to 130 0C in a sealed vessel for 6.5 h and 160 0C for 3 h. The residue is cooled and dissolved in CH2CI2 , washed with saturated NaHCO3 (X2), brine, dried (Na2SO4), filtered and concentrated. The residue is then separated via flash chromatography (SiO2, 10-30percent EtOAc/hexanes gradient) to give an intermediate, (6'-bromo-3,4,5,6-tetrahydro-2H-[1 ,2']bipyridinyl-4-yl)-carbamic acid te/f-butyl ester (0.83 g, 32percent). MS (ESI) m/z 356.0, 358.0 (M+1 ), which is taken on to next step. |
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