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CAS No. : | 32774-29-1 | MDL No. : | MFCD00130167 |
Formula : | C10H10BrNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZENXDUDCTZLSRP-UHFFFAOYSA-N |
M.W : | 240.10 | Pubchem ID : | 122956 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 56.93 |
TPSA : | 36.02 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) : | -5.78 cm/s |
Log Po/w (iLOGP) : | 1.92 |
Log Po/w (XLOGP3) : | 2.79 |
Log Po/w (WLOGP) : | 2.47 |
Log Po/w (MLOGP) : | 1.96 |
Log Po/w (SILICOS-IT) : | 3.35 |
Consensus Log Po/w : | 2.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.47 |
Solubility : | 0.082 mg/ml ; 0.000342 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.2 |
Solubility : | 0.151 mg/ml ; 0.000627 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.38 |
Solubility : | 0.0101 mg/ml ; 0.000042 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.6 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
83% | Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 0.5 h; Stage #2: With water; sodium sulfate In tetrahydrofuran at 0℃; |
2-(5-Bromo-lflr-indol-3-yl)ethanol (13). The method of Bascop, S. L;Laronze, J. Y.; Sapi, J. Synthesis of 2-aminopropyle-3-indole-acetic(propionic) acid derivatives. ARKIVOC 2003, 46-61, was followed. To a solution of ester 12 (4 mmol, 1 equiv) in anhydrous THF (50 mL) was added lithium aluminium hydride (LiAlH4; 16 mmol, 4 equiv) in portions with the temperature maintained at 0 °C. The reaction mixture was brought to room temperature and stirred for 30 min. Excess LiAlH4 was destroyed by careful addition of a saturated aqueous solution of Na2SO4 with the temperature maintained at about 0 0C. The mixture was filtered and the filtrate washed with THF. The combined filtrates were concentrated under reduced pressure, the residue was acidified to pH 6 with 10 percent HCl and extracted with CHCl3. The combined organic layer was dried (anhydrous Na2SO4), filtered, evaporated to dryness and purified using flash column chromatography by elution with EtOAc/hexane to give the alcohol 13. Yield: 83 percent; 1H NMR (300 MHz, CDCl3): δ 2.97 (t, J = 18 Hz, 2 H), 3.86-3.93 (m, 2 H), 4.09 (t, J = 21 Hz,l H), 7.09 (d, J= 3 Hz, 1 H), 7.22 (d, J= 9 Hz, 1 H), 7.75 (s, 1 H), 8.10 (s, 1 H); MS (APCI): mlz 241.2 [M + H]+. |
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