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CAS No. : | 773873-77-1 | MDL No. : | MFCD06203728 |
Formula : | C10H8BrNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MFOKOKHNSVUKON-UHFFFAOYSA-N |
M.W : | 254.08 | Pubchem ID : | 285091 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 57.28 |
TPSA : | 42.09 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) : | -6.01 cm/s |
Log Po/w (iLOGP) : | 2.21 |
Log Po/w (XLOGP3) : | 2.59 |
Log Po/w (WLOGP) : | 2.72 |
Log Po/w (MLOGP) : | 2.08 |
Log Po/w (SILICOS-IT) : | 3.02 |
Consensus Log Po/w : | 2.52 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.39 |
Solubility : | 0.103 mg/ml ; 0.000407 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.12 |
Solubility : | 0.192 mg/ml ; 0.000754 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.22 |
Solubility : | 0.0155 mg/ml ; 0.0000608 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.6 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | 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 |
---|---|---|
86% | With potassium hydroxide In water at 85℃; for 3 h; | General procedure: To a solution of compounds 21(b-c) (1 equiv) in MeOH, a solution of KOH in water was added. The reaction mixture was refluxed for 3 h. The solvents were removed under reduced pressure, the residue was partitioned between EtOAc and 1 N aq. HCl and the layers were separated. The aqueous layer was washed with EtOAc (3×) and the combined organic phases were washed with brine (1×), dried over anhydrous Na2SO4, filtered and concentrated to near dryness. The crude residue was purified by silica gel flash column chromatography eluted with mixtures of MeOH in dichloromethane to afford the corresponding methyl esters 22(b-c). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | for 5 h; Reflux | General procedure: 4 g of 5-substituted indole- 3- carboxylic acids was dissolved in 10 volumes(400 mL) of methanol and catalytic amount of conc.H2SO4 was added slowly. The total reaction mixture was refluxed over 5 h time period and the reaction mixture was cooled to room temperature slowly. Now ice cold water was added and the yellow color solid was filtered. This solid was recrystallized from ethanol yielded 5 -substituted -3- carbomethoxyindoles 12a–b. Methyl-5-bromo-1H-indole-3-carboxylate (12b) yellow color solid. yield 62percent. m.p: 210–212 °C; IR (KBr): 3213, 3114, 2929, 1745 cm−1; 1H NMR (400 MHz, CDCl3): δ 3.93 (3H, s, -OCH3), 7.28 (1H, d, J = 8.8 Hz, Ar–H),7.35 (1H, m, Ar–H), 7.91 (1H, d, J = 2.8 Hz, Ar–H), 8.32 (1H, s, Ar–H), 8.67 (1H, s, -NH) ppm; 13C NMR (400 MHz, CDCl3+ DMSO-d6): δ 49.93, 105.91, 112.88, 113.75, 122.40, 124.26, 126.65, 131.89, 134.33, 164.13 ppm; HRMS calculated for C10H9NO2Br: 253.98112; found: 253.98102. |
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