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CAS No. : | 65550-79-0 | MDL No. : | MFCD09743884 |
Formula : | C6H3BrClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KVUYLDGVNHUHCA-UHFFFAOYSA-N |
M.W : | 236.45 | Pubchem ID : | 45789983 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.91 |
TPSA : | 50.19 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.3 cm/s |
Log Po/w (iLOGP) : | 1.41 |
Log Po/w (XLOGP3) : | 2.03 |
Log Po/w (WLOGP) : | 2.2 |
Log Po/w (MLOGP) : | 0.25 |
Log Po/w (SILICOS-IT) : | 2.08 |
Consensus Log Po/w : | 1.59 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.92 |
Solubility : | 0.283 mg/ml ; 0.0012 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.71 |
Solubility : | 0.459 mg/ml ; 0.00194 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.87 |
Solubility : | 0.316 mg/ml ; 0.00134 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.77 |
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 |
---|---|---|
With copper(l) iodide; caesium carbonate; In 1,4-dioxane; water; at 100℃; for 12h; | A mixture of A-7.1 (9.50 g, 40.2 mmol), A-6.8 (3.33 g, 48.21 mmol), Cul (0.58 g, 4.02 mmol) andCsCO3 (14.26 g, 44.20 mmol) in Dioxane (200 mL) and water (10 mL) is heated to 10000 for 12h. The mixture is acidified with HCI (0.5 M aq. solution) to pH=2. The mixture is extracted with EA, the organic phase is washed with brine, dried and concentrated to give the crude product 5.0 g of A-7. ESI-MS: 225 [M+H] TLC (Rf): 0.1(silica gel; DCM/MeOH 10/1) |
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