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CAS No. : | 175278-30-5 | MDL No. : | MFCD00221458 |
Formula : | C8H8BrI | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JWKQXPHYKRQLEJ-UHFFFAOYSA-N |
M.W : | 310.96 | Pubchem ID : | 2761396 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 56.63 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.31 cm/s |
Log Po/w (iLOGP) : | 2.74 |
Log Po/w (XLOGP3) : | 4.06 |
Log Po/w (WLOGP) : | 3.62 |
Log Po/w (MLOGP) : | 4.53 |
Log Po/w (SILICOS-IT) : | 4.26 |
Consensus Log Po/w : | 3.84 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.7 |
Solubility : | 0.00615 mg/ml ; 0.0000198 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.76 |
Solubility : | 0.0535 mg/ml ; 0.000172 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.97 |
Solubility : | 0.00329 mg/ml ; 0.0000106 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.92 |
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 |
---|---|---|
86% | With isopropylmagnesium chloride In tetrahydrofuran at -15 - 25℃; for 3 h; Inert atmosphere | full text is not avalable from article |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.5 h; Stage #2: for 1 h; |
Method 1 : To a solution of 4-bromo-2-ethyliodobenzene (1 .61 mmol, 0.5 g) dissolved in anhydride THF (6 mL) at -785C was added 2.5 M n-butyllithium solution in hexane (1 .9 mmol, 0.77 mL) dropwise. The mixture was stirred 30 min at -78 5C before /V-formylmorpholine (3.69 mmol, 0.37 mL) was added and the reaction stirred at this temperature for 1 h. The reaction was quenched with aqueous 1 N HCI and extracted with EtAcO. The combined organic extracts were washed with brine, dried over anhydrous sodium sulfate, filtered and concentrated. Purification of the crude material by flash chromatography on silica gel using an elution of 3percent ethylacetate in hexanes afforded the title compound (21 1 mg, 62percent). 1 H (400 MHz, CDCI3) δ 10.24 (1 H, s), 7.69 (1 H, d, J = 8.4 Hz), 7.51 (1 H, dd, J = 8.4 & 2 Hz), 7.48 (1 H, d, J = 2 Hz), 3.05 (2H, q, J = 7.6 Hz), 1 .28 (3H, t, J = 7.6 Hz). LC-MS: tR = 3.67 [M+H]+= 213/215 (method 3) |
62% | Stage #1: With n-butyllithium In tetrahydrofuran; hexane; benzene at -78℃; Inert atmosphere Stage #2: at -78℃; for 1 h; Inert atmosphere |
full text is not avalable from article |
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