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CAS No. : | 1333316-35-0 | MDL No. : | MFCD26402967 |
Formula : | C15H13Br2N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OJDIPHRGWNTBOO-UHFFFAOYSA-N |
M.W : | 367.08 | Pubchem ID : | 67414167 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 86.83 |
TPSA : | 12.03 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) : | -4.48 cm/s |
Log Po/w (iLOGP) : | 3.23 |
Log Po/w (XLOGP3) : | 5.72 |
Log Po/w (WLOGP) : | 5.21 |
Log Po/w (MLOGP) : | 5.01 |
Log Po/w (SILICOS-IT) : | 5.11 |
Consensus Log Po/w : | 4.86 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -6.21 |
Solubility : | 0.000225 mg/ml ; 0.000000613 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -5.74 |
Solubility : | 0.000669 mg/ml ; 0.00000182 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.65 |
Solubility : | 0.00000816 mg/ml ; 0.0000000222 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.68 |
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 |
---|---|---|
90% | With bromine In chloroform for 8 h; Inert atmosphere | Under a nitrogen atmosphere (N2 purging), Compound 1D(2.7 g, 12.93 mmol) was added to chloroform(200ml), followed by stirring. After stirring, 3 equivalents of bromine were slowly added dropwise. After 8 hours, the reaction was quenched by addition of an aqueous sodium thiosulfate solution. Then, extraction was performed. Thereafter, purification was performed using a column using a developing solvent of methylenechloride(MC):hexane (1:5) to obtain a white solid 1E(4.24 g, yield 90percent). |
69% | With phenyltrimethylammonium tribromide In tetrahydrofuran at 20℃; | To a stirred solution of 9,9-dimethyl- 10H- acridine (4, 0.50 g, 2.4 mmol) in dry THF (10 mL), was added trimethylphenylammonium tribromide (PTT) (1.8 g, 4.8 mmol) in one portion. The reaction mixture was stirred overnight at room temperature. After the reaction was judged complete (TLC), the reaction mixture was poured in water (30 mL) and extracted with EtOAc (2 x 30 mL). The combined organic layers were dried over anhydrous MgS04, filtered and evaporated under reduced pressure. The crude product was purified by silica gel column chromatography with gradient elution (0 to 30percent EtOAc-hexane) to afford the title compound as a light brown oil (0.6 g, 69percent yield). 1H NMR (300 MHz, DMSO- 6) δ 1.47 (s, 6 H) 6.74 (d, J=8.48 Hz, 2 H) 7.22 (dd, J=8.48, 2.26 Hz, 2 H) 7.46 (d, J=2.07 Hz, 2 H) 9.18 (s, 1 H). LCMS (ESI) m/z 368 (MH+). |
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