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CAS No. : | 32938-44-6 | MDL No. : | MFCD11617090 |
Formula : | C6H6Br3N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YLFPZFMKJFKIKW-UHFFFAOYSA-N |
M.W : | 331.83 g/mol | Pubchem ID : | 71720973 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.81 |
TPSA : | 12.89 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) : | -5.9 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.41 |
Log Po/w (WLOGP) : | 3.55 |
Log Po/w (MLOGP) : | 2.51 |
Log Po/w (SILICOS-IT) : | 3.04 |
Consensus Log Po/w : | 2.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.42 |
Solubility : | 0.0125 mg/ml ; 0.0000377 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.36 |
Solubility : | 0.145 mg/ml ; 0.000436 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.14 |
Solubility : | 0.0241 mg/ml ; 0.0000726 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.19 |
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: |
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* 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 |
---|---|---|
79% | With dibromo sulfoxide; In dichloromethane; at 0℃; | (2-Bromo-4- pyridyl)methanol (2.00 g, 10.6 mmol) was dissolved in dry CH2Cl2 (10 mL) and then SOBr2 (0.90 mL, 11.7 mmol) was added at 00C. The reaction mixture was stirred overnight, then the solvent was evaporated and the residue crystallised from MeOH-Et2O to give the title compound (2.81 g, 79 %) as a white solid. APCI MS m/z 252.2 (M + H). 1H-NMR (400 MHz, (CD3)2SO) delta 8.39 (d, J= 5.0 Hz, IH), 7.74 (d, J= 0.9 Hz, IH), 7.51 (dd, J- 5.0, 1.4 Hz, IH), 4.66 (s, 2H). |
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