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CAS No. : | 132118-47-9 | MDL No. : | MFCD09787673 |
Formula : | C10H7BrClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SQFVOHFUJOPVEH-UHFFFAOYSA-N |
M.W : | 256.53 | Pubchem ID : | 17039813 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 59.42 |
TPSA : | 12.89 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) : | -4.88 cm/s |
Log Po/w (iLOGP) : | 2.64 |
Log Po/w (XLOGP3) : | 4.21 |
Log Po/w (WLOGP) : | 3.96 |
Log Po/w (MLOGP) : | 3.39 |
Log Po/w (SILICOS-IT) : | 4.2 |
Consensus Log Po/w : | 3.68 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.65 |
Solubility : | 0.00572 mg/ml ; 0.0000223 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.19 |
Solubility : | 0.0165 mg/ml ; 0.0000645 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.56 |
Solubility : | 0.000707 mg/ml ; 0.00000275 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 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: |
* 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 |
---|---|---|
69% | In methanol; for 15.0h;Heating / reflux; | Example A3 a) Preparation of intermediate 11 A mixture of 6-bromo-2-chloro-3-methyl-quinoline (0.0697 mol) and NaOCH3 30% (0.3483 mol) in methanol (90mol) was stirred and refluxed for 15 hours. The mixture was cooled, poured out into ice water and extracted with DCM. The organic layer was separated, dried (MgS04), filtered and the solvent was evaporated till dryness. The product was used without further purification, yielding 12.2g (69%) of intermediate 11. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 80℃; for 6.0h; | a). Preparation of intermediate 41; Methanol sodium salt (41 ml) was added dropwise to a solution of 7-bromo-2-chloro-3- methylquinoline (39 mmol) in MeOH (100 ml). The mixture was stirred at 800C for 6 hours. Then the mixture was poured into ice and H2O and DCM was added. This mixture was extracted with DCM. The organic layer was dried (MgSO4), filtered, and the solvent was evaporated, yielding 18.4g of intermediate 41. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With trichlorophosphate; In chloroform; at 25 - 65℃; for 2.0h;Inert atmosphere; | General procedure: To a stirred solution of 7-bromo-3-chloro-5-fluoroquinoline l-oxide (542 mg, 1.960 mmol) in CHCh (10 ml) was added POCI3 (1.867 ml, 20.03 mmol) at 25C. The resulting mixture was stirred at 65C for 2h under N2 atmosphere. The reaction mixture was poured onto ice cold water (50ml), carefully basified with solid NaHCCL and extracted the product with dichloromethane (50ml). Layers were separated, organic layer was washed with brine (50ml) and was dried over anhydrous NaiSCL. The organic layer was filtered and concentrated in vacuo to give l .2g of crude compound. This residue was purified by combiflash (Rf200, Teledyne/Isco) instrument onto a redisep Rf column with gradient elution (0 to 10%) of ethyl acetate in petroleum ether to afford the title compound (4l0mg, 70.9%) as a white solid. NMR (400 MHz, Chloroform-;/) d 8.49 - 8.43 (m, 1H), 8.04 (dt, J= 1.9, 1.0 Hz, 1H), 7.45 (dd, J= 8.9, l .7 Hz, 1H); LCMS m/z= 296.19 (M+l; 100%). |
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