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CAS No. : | 65340-73-0 | MDL No. : | MFCD03407953 |
Formula : | C9H7BrN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FNXZGQRYAJYZLP-UHFFFAOYSA-N |
M.W : | 223.07 | Pubchem ID : | 2756374 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 53.85 |
TPSA : | 38.91 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) : | -6.01 cm/s |
Log Po/w (iLOGP) : | 1.75 |
Log Po/w (XLOGP3) : | 2.32 |
Log Po/w (WLOGP) : | 2.59 |
Log Po/w (MLOGP) : | 1.9 |
Log Po/w (SILICOS-IT) : | 2.4 |
Consensus Log Po/w : | 2.19 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.3 |
Solubility : | 0.111 mg/ml ; 0.0005 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.78 |
Solubility : | 0.374 mg/ml ; 0.00168 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.2 |
Solubility : | 0.014 mg/ml ; 0.000063 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.43 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | |
Hazard Statements: | H317-H319 | Packing Group: | |
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 |
---|---|---|
43% | at 180℃; for 5 h; | A reaction flask with a stir bar was charged with 6-bromo-4-chloroquinoline 17 (500mg, 2.1mmol), acetamide (2.438g, 41.3mmol), and K2CO3 (1.449g, 10.5mmol). The mixture was heated to 180 °C for 5 h and was allowed to cool to ambient temperature followed by adding water (50ml). The solution was extracted with ethyl acetate (20ml × 3), dried over Na2SO4, filtered, and concentrated. The residue was purified by silica gel chromatography (DCM:MeOH=20:1) to provide 6-bromoquinolin-4-amine 18 (198mg, yield = 43percent).1H NMR (400 MHz, DMSO-d6) δ 8.46 (d, J = 2.2 Hz, 1H), 8.25 (d, J = 7.2 Hz, 1H), 7.95 (dd, J = 8.9, 2.3 Hz, 1H), 7.69 (d, J = 8.9 Hz, 1H), 7.12 (d, J = 7.2 Hz, 1H), 5.64 (s, 2H). LC-MS (ESI) m/z = 223.1, 225.1 (M+H, M+2+H). |