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CAS No. : | 476620-54-9 | MDL No. : | MFCD16659662 |
Formula : | C7H3BrF2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZHSZEWFWVDLMDL-UHFFFAOYSA-N |
M.W : | 221.00 | Pubchem ID : | 21867425 |
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 : | 0.0 |
Molar Refractivity : | 39.45 |
TPSA : | 17.07 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) : | -6.03 cm/s |
Log Po/w (iLOGP) : | 1.74 |
Log Po/w (XLOGP3) : | 2.28 |
Log Po/w (WLOGP) : | 3.38 |
Log Po/w (MLOGP) : | 3.05 |
Log Po/w (SILICOS-IT) : | 3.5 |
Consensus Log Po/w : | 2.79 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.98 |
Solubility : | 0.229 mg/ml ; 0.00104 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.28 |
Solubility : | 1.17 mg/ml ; 0.0053 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.76 |
Solubility : | 0.0381 mg/ml ; 0.000172 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.42 |
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 |
---|---|---|
39% | With sulfur trioxide pyridine complex; dimethyl sulfoxide; triethylamine In dichloromethane at 0℃; | A solution of (2-bromo-4,5-difluoro-phenyl)-methanol (1.23 g, 5.50 mmol), triethylamine (1.39 g, 13.75 mmol) and dimethyl sulfoxide (1.72 g, 22.00 mmol) in dichloromethane (25 ml_) was cooled to 0 °C. Then, sulfur trioxide-pyridine (1.32 g, 8.25 mmol) was added portionwise. After one hour stirring at 0 °C, a second batch of triethylamine (1.39 g, 13.75 mmol), dimethyl sulfoxide (1.72 g, 22.00 mmol) and sulfur trioxide-pyridine (1.32 g, 8.25 mmol) were added to the above reaction mixture. After another 30 minutes at 0 °C, the reaction solution was diluted with dichloromethane (50 ml_), and then washed with saturated sodium bicarbonate and saturated sodium thiosulfate. The organic phase was dried over sodium sulfate, filtered, and concentrated in vacuo. Flash chromatography (RediSep.(R). Flash column, 230-400 mesh, 10-30percent ethyl acetate in hexane) afforded 2-bromo-4,5-difluoro- benzaldehyde (0.47 g, 39percent). 1H NMR (300 MHz, CDCI3) δ 10.23 (s, 1 H), 7.77 (m, 1 H), 7.52 (m, 1 H). |
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