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CAS No. : | 98892-75-2 | MDL No. : | MFCD03093291 |
Formula : | C9H17ClN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HHHYPTORQNESCU-UHFFFAOYSA-M |
M.W : | 188.70 | Pubchem ID : | 2734167 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.53 |
TPSA : | 8.81 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.65 cm/s |
Log Po/w (iLOGP) : | -2.92 |
Log Po/w (XLOGP3) : | 2.53 |
Log Po/w (WLOGP) : | -1.57 |
Log Po/w (MLOGP) : | 1.63 |
Log Po/w (SILICOS-IT) : | 1.37 |
Consensus Log Po/w : | 0.21 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.71 |
Solubility : | 0.364 mg/ml ; 0.00193 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.36 |
Solubility : | 0.821 mg/ml ; 0.00435 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.95 |
Solubility : | 2.13 mg/ml ; 0.0113 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.72 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H317-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 |
---|---|---|
In dichloromethane-d2 imidazolium salt (1 equiv.) added to Rh complex in CD2Cl2; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen fluoride at 120℃; for 120h; Autoclave; | 2.1.2. Syntheses of compound [BMMim]2[(UO2)2(pmbH2)(pmb)] (2) Under the same temperature condition as compound 1, a mixtureof UO2(NO3)26H2O (0.05 mmol, 0.0253 g), pmbH4 (0.1 mmol,0.0267 g), 1-butyl-2,3-dimethylimidazolium chloride (1 mmol,0.1891 g), and 1 drop of HF (40%) was placed in a 15 mL Teflon-lined stainless steel vessel to react. Yellow needle-like crystalswere obtained. IR (KBr, cm1): 3441(vsb), 3175(w), 3137(s),2955(s), 2933(w), 2870(s), 1729(w), 1630(s), 1587(s), 1540(s),1512(m), 1467(vs), 1420(s), 1382(s), 1337(w), 1296(w), 1251(vs),1236(vs), 1194(s), 1132(vs), 1117(w), 1100(m), 1053(w), 910(vs),769(s), 754(m), 742(s), 721(w), 669(m), 633(m),475(w), 445(w),435(w). Raman (cm1): 1507(w), 1440(w), 1335(w), 1115(w),1051(w), 960(w), 903(w), 824(s), 751(w), 718(w), 675(w),627(w), 605(w), 343(w), 307(w), 256(s), 202(s), 95(s).Fluorescence peak: 500.7(s), 522.3(vs), 545.4(s), 570.7(m),598.2(w), 615.7(vw), 627.9(vw). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | In acetonitrile; for 3h;Schlenk technique; Reflux; | To a 25 ml Schlenck tube equipped with a magneticstirring bar 0.56 g (2.9 mmol) of [BMMIM]Cl and 0.5 g (1.5 mmol)of <strong>[13454-96-1]PtCl4</strong> in hot CH3CN (2 ml) were added. The mixture was stirredfor 3 h under reflux. The solution was cooled to room temperatureand the solvent was evaporated. The orange product was washedwith diethyl ether (3 5 ml) and dried under vacuum. Product yield: 96% anal. calcd. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
30% | With hydrogen fluoride at 160℃; for 72h; |