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CAS No. : | 156492-30-7 | MDL No. : | MFCD25562940 |
Formula : | C12H6Br2N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AKZAIDYHEKUXBU-UHFFFAOYSA-N |
M.W : | 338.00 | Pubchem ID : | 11393583 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 14 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 72.44 |
TPSA : | 25.78 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.64 cm/s |
Log Po/w (iLOGP) : | 2.41 |
Log Po/w (XLOGP3) : | 3.84 |
Log Po/w (WLOGP) : | 4.31 |
Log Po/w (MLOGP) : | 3.19 |
Log Po/w (SILICOS-IT) : | 4.26 |
Consensus Log Po/w : | 3.6 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.0 |
Solubility : | 0.00336 mg/ml ; 0.00000995 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.08 |
Solubility : | 0.0283 mg/ml ; 0.0000837 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.68 |
Solubility : | 0.0000713 mg/ml ; 0.000000211 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.74 |
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 |
---|---|---|
70% | With phosphorus(V) oxybromide In chloroform for 6 h; Inert atmosphere; Reflux | 73c (4.2 g, 20 mmol),Tribromophosphine (14.3 g, 50 mmol),Dissolved in dry chloroform,Under nitrogen protection,Reflux for 6 hours,The reaction solution was washed with water,Saturated brine were washed three times,Dried over anhydrous magnesium sulfate,The solvent was evaporated,Purification by silica gel column chromatography gave compound 73d (4.7 g, 13.9 mmol)Yield 70percent |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
25% | at 110℃; for 8 h; Inert atmosphere | 4,7-Dihydroxy-1,10-phenanthroline (380mg, 1.80mmol), PBr3 (530mg, 1.96mmol) and POBr3 (2.4g, 8.4mmol)were heated at 110°C for 8h under Ar-gas atmosphere. Afterthe reaction, ice (ca. 100g) was poured into the mixture and thesolution pH was adjusted to 8 with an aqueous 10percent NaOH solution. The mixture was then extracted with CH2Cl2 (100mL) three times. The combined organic phase was dried overanhydrous MgSO4 and evaporated to dryness under reducedpressure. The resulting products were purified by columnchromatography (SiO2, CHCl3), affording pure 4,7-Br2-phen(151mg, 25percent). Rf = 0.40 (SiO2, CHCl3). 1HNMR (270MHz,CDCl3): δ/ppm 7.97 (d, 2H, J = 4.8Hz, 3,8-Ar-H), 8.33(s, 2H, 5,6-Ar-H), 8.95 (d, 2H, J = 4.8Hz, 2,9-Ar-H). ESI-MSm/z 339 ([M+H]+). |