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CAS No. : | 118775-69-2 | MDL No. : | MFCD19689077 |
Formula : | C8H8BrN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OOFYCJVNLMTQQS-UHFFFAOYSA-N |
M.W : | 198.06 | Pubchem ID : | 23436808 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 46.83 |
TPSA : | 12.89 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) : | -5.42 cm/s |
Log Po/w (iLOGP) : | 2.34 |
Log Po/w (XLOGP3) : | 2.94 |
Log Po/w (WLOGP) : | 2.88 |
Log Po/w (MLOGP) : | 2.13 |
Log Po/w (SILICOS-IT) : | 2.95 |
Consensus Log Po/w : | 2.65 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.3 |
Solubility : | 0.0997 mg/ml ; 0.000503 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.87 |
Solubility : | 0.266 mg/ml ; 0.00134 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.71 |
Solubility : | 0.0382 mg/ml ; 0.000193 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.85 |
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 |
---|---|---|
52% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate decahydrate; potassium acetate In acetonitrile at 120℃; for 0.05 h; Microwave irradiation | A mixture of [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II) dichloromethane adduct; 98.0 mass percent, potassium acetate hydrate (7.4997 mmol; 3.7 mL), sodium carbonate decahydrate(7.4997 mmol; 3.7 mL), Acetonitrile (15 mL) and 3,5-dibromopyridine (4.9998 mmol; 1184.4 mg) in 2-isopropenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (4.9998 mmol; 840.0 mg; 0.940 mL) in a pressure tube was heated under microwave at 120 °C for 3 min. The mixture was cooled to room temperature. The layers were separated. The aqueous layer was extracted with EtOAc. The combined organic layer was concentrated. The residue was purified on silica eluted with 0 to 10percent MeOH in DCM to afford 3-bromo-5-isopropenyl-pyridine as a dark tan solid (512.6mg, 52percent>). |
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