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CAS No. : | 1427415-25-5 | MDL No. : | MFCD23707517 |
Formula : | C9H8BrFO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HYJFLZRBRFDQBT-UHFFFAOYSA-N |
M.W : | 263.06 | Pubchem ID : | 68279022 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 51.87 |
TPSA : | 35.53 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) : | -6.1 cm/s |
Log Po/w (iLOGP) : | 2.5 |
Log Po/w (XLOGP3) : | 2.54 |
Log Po/w (WLOGP) : | 2.8 |
Log Po/w (MLOGP) : | 2.77 |
Log Po/w (SILICOS-IT) : | 2.83 |
Consensus Log Po/w : | 2.69 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.19 |
Solubility : | 0.17 mg/ml ; 0.000645 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.93 |
Solubility : | 0.307 mg/ml ; 0.00117 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.73 |
Solubility : | 0.0484 mg/ml ; 0.000184 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.87 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
89.04% | With boron tribromide In dichloromethane at 0℃; for 1.5h; Inert atmosphere; | 29.29a Under the protection of nitrogen, to a solution of methyl 4-bromo-2-fluoro-6-methoxybenzoate (2.4 g, 9.12 mmol, 1.0 equivalent) in dichloromethane (120 ml) was added boron tribromide (3.4 G, 13.69 mmol, 1.5 equivalents), and the mixture was stirred at 0°C for 1.5 hours. The reaction solution was quenched with methanol, diluted with water and extracted with dichloromethane, the organic phase was dried and concentrated under reduced pressure. The residue was purified with a silica gel column (developing solvent: dichloromethane) to obtain methyl 4-bromo-2-fluoro-6-hydroxybenzoate (2.03 g, yield: 89.4%) as a white solid product. |
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