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CAS No. : | 3482-14-2 | MDL No. : | MFCD00661583 |
Formula : | C9H7NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZIXWTPREILQLAC-UHFFFAOYSA-N |
M.W : | 145.16 | Pubchem ID : | 135441711 |
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 : | 1.12 |
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 |
---|---|---|
98% | Stage #1: With boron tribromide In dichloromethane at 0 - 20℃; for 2.5 h; Heating / reflux Stage #2: at -78 - 20℃; for 0.5 h; Heating / reflux |
To a stirred solution of 8-methoxyisoquinoline (7. 0g, 44mmol) in anhydrous CH2C12 (60 mL) cooled in an ice bath, was added over 0. 5H, boron tribromide, 1M in CH2C12 (Aldrich 21,122-2) (219 mL, 219 mmol). The reaction mixture was warmed to room temperature, heated at reflux for 2H, cooled TO-78°C, and decomposed by the addition OF CH30H (150 ML). The reaction mixture was warmed to room temperature, heated at reflux for 0. 5h and the solvent removed in vacuo. The residue was azeotrope with CH30H (3 x 100 ML) and suspended in H20 (150 mL). To this suspension was added CH2C12 (300 mL) and with vigorous stirring NEUTRALISED to c. a. 7.0 with ammonia (0. 88). The CH2C12 layer was separated and the aqueous layer extracted with CH2C12 (2 x 200 ML). The combined layers were dried (NA2S04) and the solvent removed in vacuo. The residue was purified by flash column chromatography to give the title compounds a pale yellow solid. (6.87g, 98percent). 1H NMR (400MHZ, DMSO-d6) 6 7.10 (1H), 7.45 (1H), 7. 65. (1H,), 7.75 (1H), 8.50 (1H), 9.50 (1H), 10.90 (1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With copper acetylacetonate; lithium hydroxide monohydrate; 1,3-bis(4-hydroxy-2,6-dimethylphenyl)urea In water; dimethyl sulfoxide at 130℃; for 24 h; Inert atmosphere | n 49. lmL dimethyl sulfoxide and 12.3 mL Water was added 10 g of a mixture of 61.35 mmol 8-chloroisoquinoline, 0.8], 3.07 mmol of copper acetylacetonate, 2.71 g, 64.42 mmol-hydrated hydroxide and 0.92 g, 3.07 mmol L-1,3-bis (4-hydroxy-2,6-dimethylphenyl) urea. The reaction solution was stirred at 130 ° C for 24 hours under nitrogen. After the reaction solution to be stirred was cooled, The solution was acidified with 2 mol / L HC1 to ρH- = 5, The mixture was extracted with ethyl acetate, The extracted organic phase was washed with saturated brine, Dried over anhydrous sodium sulfate and dried, The crude product was separated by column chromatography to give 8-hydroxyisoquinoline 6.41 g, the total yield was 72percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | at 20℃; for 1 h; Cooling | (0456) In an ice-water bath, isoquinolin-8-ol (2.9 g, 20 mmol) was dissolved in acetic acid (15 mL), and sodium borohydride (3.78 g, 100 mmol) was added slowly. After the addition, the mixture was warmed to room temperature and reacted for 1 h. After the reaction, the reaction solution was poured into ice (50 g), and extracted with ethyl acetate (100 mL×2). The organic phase was dried with anhydrous sodium sulfate, concentrated, and purified by silica gel column chromatography (petroleum ether:ethyl acetate=5:1) to get the title compound (2.12 g, yield: 71percent). |
[ 1418117-87-9 ]
5-Methoxyisoquinoline hydrochloride
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