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CAS No. : | 2439-04-5 | MDL No. : | MFCD00006906 |
Formula : | C9H7NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 145.16 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.77 |
TPSA : | 33.12 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) : | -5.94 cm/s |
Log Po/w (iLOGP) : | 1.37 |
Log Po/w (XLOGP3) : | 1.75 |
Log Po/w (WLOGP) : | 1.94 |
Log Po/w (MLOGP) : | 0.92 |
Log Po/w (SILICOS-IT) : | 2.01 |
Consensus Log Po/w : | 1.6 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.52 |
Solubility : | 0.443 mg/ml ; 0.00305 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.06 |
Solubility : | 1.26 mg/ml ; 0.00866 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.1 |
Solubility : | 0.115 mg/ml ; 0.000791 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
16 g | With sodium hydroxide In water for 24 h; Reflux | 23 g of 5-sulfonic acid isoquinoline was added to 400 ml of water, 60 g of NaOH was added, and the mixture was heated under reflux and stirred for 24 hours.Cool to room temperature, adjust the pH to 5 with dilute hydrochloric acid, add ethyl acetate for extraction, collect the organic phase, and concentrate.The residue was separated on a silica gel column to give 16 g of 5-hydroxyisoquinoline. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
58% | With hydrogenchloride; acetic acid In tetrahydrofuran; sodium hydroxide | (1) Platinum oxide (100 mg) was added to an acetic acid (30 ml) solution of 5-hydroxyisoquinoline (2.9 g, 20 mmols), and this was hydrogenated at room temperature under atmospheric pressure. After the reaction, the catalyst was removed through filtration, and the filtrate was concentrated under reduced pressure. The residue was crystallized from toluene(20 ml) and taken out through filtration. The resulting crystal was dissolved in a mixture of aqueous 1 N sodium hydroxide solution (40 ml) and tetrahydrofuran (40 ml), to which was added di-tert-butyl dicarbonate (4.8 g, 22 mmols). The reaction mixture was stirred at room temperature for 1 hour, to which was added 1 N hydrochloric acid (40 ml). This was extracted with diethyl ether. The extract was dried with anhydrous magnesium sulfate, and the solvent was evaporated away under reduced pressure. The crystal precipitated was recrystallized from diisopropyl ether to give a colorless crystal of 2-tert-butoxycarbonyl-5-hydroxy-tetrahydroisoquinoline (2.9 g, 58 percent). m.p. 163-164°C 1H-NMR (CDCl3) 6: 1.49(9H,s), 2.76(2H,t,J=6.0Hz), |
42% | Stage #1: With platinum(IV) oxide; hydrogen In ethanol for 48 h; Stage #2: With triethylamine In tetrahydrofuran; water at 20℃; for 16 h; |
The solution of 34 (1.0 g,90percent purity, 6.2 mmol) in AcOH (20 mL) were hydrogenated over Pt02 (85 mg) at 1 atmosphere for 48 h, filtered through Celite and concentrated in vacuo. The residue was dissolved in acetone (3 mL), and diluted with ethyl ether (3 mL). The precipitate was collected and dried in vacuo. The crude product (700 mg, 4.7 mmol) was suspended in THF/water (10 mL/2 mL). Boc2O (1.1 g, 5.0 mmol) and triethylamine (1.5 mL, 10 mmol) were added. The mixture was stirred at room temperature for 16 h, partitionedbetween ethyl acetate (50) ml and water (50 mL). The organic phase was washed with brine, dried over magnesium sulphate and concentrated in vacuo. The crude product was purified by flash chromatography eluting with 30percent ethyl acetate-petrol ether to give a white solid (490 mg, 42percent yield). mp 156-158 °C; ‘H NMR (400 MHz, CDC13) 57.03 (d, J = 7.8 Hz, 1H, ArH), 6.68 (d, J = 7.9 Hz, 1H, ArH), 6.63 (d, J = 7.8 Hz, 1H, ArH), 4.55 (s, 2H, CH2), 3 .65 (t, J= 6.1 Hz, 2H, CH2), 2.75 (t, J= 6.0 Hz, 2H, CH2) and 1.48 (s,9H); HRMS (ESI) calcd. for C,4H,9NNaO3 (M+Na) 272.1263, found 272.1244. |
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