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[ CAS No. 98892-75-2 ] {[proInfo.proName]}

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Chemical Structure| 98892-75-2
Chemical Structure| 98892-75-2
Structure of 98892-75-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 98892-75-2 ]

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 :

Calculated chemistry of [ 98892-75-2 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 98892-75-2 ]

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:

Application In Synthesis of [ 98892-75-2 ]

* 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.

  • Downstream synthetic route of [ 98892-75-2 ]

[ 98892-75-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1228149-03-8 ]
  • [ 98892-75-2 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
In dichloromethane-d2 imidazolium salt (1 equiv.) added to Rh complex in CD2Cl2;
  • 2
  • uranyl nirate hexahydrate [ No CAS ]
  • [ 4546-06-9 ]
  • 3-butyl-1,2-dimethylimidazolium chloride [ No CAS ]
  • [1-butyl-2,3-dimethylimidazolium]2[(UO2)2(p-xylenediphosphonic acid-H2)(p-xylenediphosphonic acid-H4)] [ No CAS ]
YieldReaction ConditionsOperation 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).
  • 3
  • [ 13454-96-1 ]
  • 3-butyl-1,2-dimethylimidazolium chloride [ No CAS ]
  • bis(1-butyl-2,3-dimethylimidazolium) hexachloroplatinate(IV) [ No CAS ]
YieldReaction ConditionsOperation 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.
  • 4
  • [ 643041-79-6 ]
  • [ 1632402-15-3 ]
  • [ 98892-75-2 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
30% With hydrogen fluoride at 160℃; for 72h;
Same Skeleton Products
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