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CAS No. : | 321921-99-7 | MDL No. : | MFCD18821774 |
Formula : | C10H10N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JGYFOOINAVAFBU-UHFFFAOYSA-N |
M.W : | 174.20 g/mol | Pubchem ID : | 10725908 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 52.64 |
TPSA : | 48.14 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) : | -6.38 cm/s |
Log Po/w (iLOGP) : | 1.54 |
Log Po/w (XLOGP3) : | 1.39 |
Log Po/w (WLOGP) : | 1.83 |
Log Po/w (MLOGP) : | 0.61 |
Log Po/w (SILICOS-IT) : | 1.7 |
Consensus Log Po/w : | 1.41 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.3 |
Solubility : | 0.875 mg/ml ; 0.00502 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.0 |
Solubility : | 1.72 mg/ml ; 0.0099 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.46 |
Solubility : | 0.0597 mg/ml ; 0.000343 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.38 |
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: |
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* 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 |
---|---|---|
With hydrazine In ethanol; water for 2h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 25.2 percent / conc. H2SO4; potassium nitrite / 1 h / -5 - 0 °C 2: hydrazine / Raney-nickel / ethanol; H2O / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen In ethanol for 3h; | 8.69.B The isomerically mixed nitro methoxy [ISOQUINOLINE] from step A (2.71 g, 13.3 [MMOL)] was suspended in 150 mL ethanol containing 0.271 g 5% Pd/C. The mixture was hydrogenated [AT-50PSI] for 3 hours then quickly filtered over a pad of celite and evaporated under vacuum to yield a mixture of 8-methoxy- isoquin-5-ylamine and 8-methoxy-isoquin-7-ylamine as an orange solid (2.30 g, 13.2 [MMOL)] ; MS: M+H+ = 175.2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In acetonitrile at 20℃; for 0.0833333h; | 8.69.C The isomerically mixed amino methoxy [ISOQUINOLINE] from step B (13.2 [MMOL)] was suspended in 50 mL acetonitrile. A solution of 4-CI-3-CF3- benzylisocyanate (3.46 g, 14.7 [MMOL)] in 50 mL acetonitrile was added to the isoquinoline suspension in one portion. The reaction immediately became a homogeneous solution then after stirring for 5 minutes a precipitate began to form. The reaction was stirred at room temperature overnight, the precipitate was isolated by filtration, rinsed with acetonitrile and air-dried. The desired product, 1- (4-chloro-3-trifluoromethyl-benzyl)-3- (8-methoxy-isoquinolin-5-yl)- urea5-urea isomer was isolated as a lite tan solid (3.514 g, 8.6 [MMOL).] Note: the desired product precipitated out of the reaction mixture whereas the undesired isomeric product remained in the [FILTRATE.'H] NMR (d6-DMSO): [8] 9.48 (s, 1 H), 8.57 (d, 1 H), 8.52 (s, 1 H), 7.88 (d, [1 H),] 7.82 (m, [2H),] 7.73 (d, 1 H), 7.64 (d, 1 H), 7.09 (d, [1 H),] 7.00 (t, 1 H), 4.40 (d, 2H), 4.01 (s, 3H); MS: [M+H =] 410.1. |
[ 1220892-82-9 ]
4-((6-Methoxyquinolin-4-yl)oxy)aniline
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