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CAS No. : | 147034-01-3 | MDL No. : | MFCD12031827 |
Formula : | C7H6Br2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QEKPWRNDDHNEJE-UHFFFAOYSA-N |
M.W : | 265.93 | Pubchem ID : | 14948119 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 47.97 |
TPSA : | 20.23 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) : | -6.35 cm/s |
Log Po/w (iLOGP) : | 2.3 |
Log Po/w (XLOGP3) : | 2.21 |
Log Po/w (WLOGP) : | 2.55 |
Log Po/w (MLOGP) : | 3.03 |
Log Po/w (SILICOS-IT) : | 3.03 |
Consensus Log Po/w : | 2.62 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.26 |
Solubility : | 0.146 mg/ml ; 0.000551 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.27 |
Solubility : | 1.43 mg/ml ; 0.00538 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.93 |
Solubility : | 0.031 mg/ml ; 0.000117 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.46 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
35 g | at 0℃; for 32 h; Reflux | To a stirred solution of 2,5-dibromo-benzoic acid ethyl ester (90 g, 290 mmol) in ethanol (900 mL) at 0 °C is added sodium borohydride (33 g, 880 mmol). The mixture is stirred at room temperature for 12 hr and then refluxed for 20 hr. The solvent is removed and water is added to the residue. The mixture is extracted with EtOAc and the organic layers are combined and concentrated to give the crude product. Purification by flash column chromatography affords 35 g of (2,5-dibromo-phenyl)-methanol. |
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