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CAS No. : | 172078-33-0 | MDL No. : | MFCD02181134 |
Formula : | C8H9NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MPCXQPXCYDDJSR-UHFFFAOYSA-N |
M.W : | 135.16 | Pubchem ID : | 10034684 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 43.56 |
TPSA : | 32.26 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.78 cm/s |
Log Po/w (iLOGP) : | 1.21 |
Log Po/w (XLOGP3) : | 1.89 |
Log Po/w (WLOGP) : | 0.79 |
Log Po/w (MLOGP) : | 1.09 |
Log Po/w (SILICOS-IT) : | 1.74 |
Consensus Log Po/w : | 1.34 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.31 |
Solubility : | 0.658 mg/ml ; 0.00487 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.19 |
Solubility : | 0.873 mg/ml ; 0.00646 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.39 |
Solubility : | 0.547 mg/ml ; 0.00405 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.23 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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 |
---|---|---|
35% | Stage #1: at 20℃; for 1 h; Inert atmosphere Stage #2: With sodium hydroxide In water |
2,3-dihydro-1H-indol-5-ol Under a nitrogen atmosphere 0.34 g sodium cyanoborohydride were added batchwise to 0.60 g (4.5 mmol) 5-hydroxyindole in 5.0 mL glacial acetic acid and the mixture was stirred for 60 min at RT. Then the reaction mixture was poured onto a 4N aqueous sodium hydroxide solution and extracted with EtOAc. The combined organic phases were washed several times with saturated sodium hydrogen carbonate solution, dried on sodium sulphate and evaporated down. Yield: 265 mg (35percent of theoretical) ESI-MS: m/z=136 (M+H)+ Rt (HPLC-MS): 0.38 min (method C) |
32% | at 25℃; for 12 h; | Sodium cyanoborohydride (4.72 g, 75.1 mmol) was added portionwise to a solution of 5-hydroxy-1H-indole (4g, 30 mmol) in acetic acid (120 ml). The reaction solution was stirred at 25 °C for 12 hours, and then rotary evaporatedto remove the solvent, the residue was dissolved in ethyl acetate (200 ml), and washed with saturated sodium bicarbonate.The aqueous layer was extracted with ethyl acetate (3 x 150 ml). The organic layers were combined and washed withsaturated NaCl solution, dried over anhydrous sodium sulfate, filtered and evaporated to dryness. The residue waspurified by column chromatography (petroleum ether/ethyl acetate = 3: 1, Rf = 0.3) to give compound 24A (creamy whitesolid, 1.3 g, 32percent).1H NMR (400MHz, CHLOROFORM-d) = 6.69 (s, 1H), 6.59 - 6.49 (m, 2H), 3.55 (t, J=8.3 Hz, 2H), 3.01 (t, J=8.3 Hz, 2H),2.20 (s, 1H) |
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