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CAS No. : | 14548-51-7 | MDL No. : | MFCD09878790 |
Formula : | C9H8BrNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JEZXCJXCRWALSO-UHFFFAOYSA-N |
M.W : | 226.07 | Pubchem ID : | 27281844 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 54.24 |
TPSA : | 29.1 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) : | -6.24 cm/s |
Log Po/w (iLOGP) : | 1.96 |
Log Po/w (XLOGP3) : | 2.03 |
Log Po/w (WLOGP) : | 1.76 |
Log Po/w (MLOGP) : | 2.17 |
Log Po/w (SILICOS-IT) : | 2.76 |
Consensus Log Po/w : | 2.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.89 |
Solubility : | 0.291 mg/ml ; 0.00129 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.27 |
Solubility : | 1.22 mg/ml ; 0.00538 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.03 |
Solubility : | 0.0212 mg/ml ; 0.000094 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.73 |
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: |
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* 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 |
---|---|---|
42% | With sodium azide; methanesulfonic acid In chloroform for 3 h; Reflux | The compound 6-bromo-2,3-dihydro-1H-inden-1-one (2.0 g, 9.5 mmol) was dissolved in chloroform (30 mL)Methanesulfonic acid (6 mL) was then added dropwise to the reaction system,Finally, sodium azide (1.90 g, 9.5 mmol) was added portionwise to the reaction system,Reflux for three hours.After completion of the reaction, the mixture was cooled to room temperature, and then the reaction solution was poured into ice water. The mixture was separated and the aqueous phase was extracted with methylene chloride. The combined organic phases were dried over anhydrous sodium sulfate, filtered and dried. The crude product was purified by column chromatography (Petroleum ether / ethyl acetate: 2/1) to give 7-bromo-3,4-dihydroquinolin-2 (1H) -one(0.90 g) in 42percent yield. |
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