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CAS No. : | 433711-95-6 | MDL No. : | MFCD03791266 |
Formula : | C10H13BrN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DCYAZECOQNZWBD-UHFFFAOYSA-N |
M.W : | 273.13 | Pubchem ID : | 7015522 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 62.18 |
TPSA : | 51.22 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.23 cm/s |
Log Po/w (iLOGP) : | 2.5 |
Log Po/w (XLOGP3) : | 2.44 |
Log Po/w (WLOGP) : | 3.0 |
Log Po/w (MLOGP) : | 1.54 |
Log Po/w (SILICOS-IT) : | 1.82 |
Consensus Log Po/w : | 2.26 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.1 |
Solubility : | 0.216 mg/ml ; 0.00079 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.16 |
Solubility : | 0.189 mg/ml ; 0.000694 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.83 |
Solubility : | 0.0406 mg/ml ; 0.000149 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.52 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
171.2 g | Stage #1: With triethylamine In dichloromethane at 20 - 30℃; Stage #2: With dmap In dichloromethane at 20 - 30℃; for 16 h; |
Charge 2-bromopyridin-4-amine (100.0 g), Et3N (64.8 g) and DCM (1.0 L) into the reactionvessel, stir the reaction mixture at 20-30°C for 15-30 mm. Charge DMAP (3.5 g) into the reactionvessel, add (Boc)20 (416.3 g) dropwise into the reaction vessel. Stir the reaction vessel at 20-30°C for 16 h, check the reaction with HPLC. Wash the reaction mixture with water (2 L). Separate the organic phase and concentrate under reduced pressure to give crude product as yellow solid. Slurry the obtained solid with MeOH (300.0 mL) at 20-30°C for 30 mm, then filter to get the title compound(171.2 g) as off-white solid. |
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