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[ CAS No. 4368-51-8 ] {[proInfo.proName]}

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Chemical Structure| 4368-51-8
Chemical Structure| 4368-51-8
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Product Details of [ 4368-51-8 ]

CAS No. :4368-51-8 MDL No. :MFCD00011861
Formula : C28H60BrN Boiling Point : -
Linear Structure Formula :- InChI Key :YQIVQBMEBZGFBY-UHFFFAOYSA-M
M.W : 490.69 Pubchem ID :78073
Synonyms :

Calculated chemistry of [ 4368-51-8 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 24
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 148.01
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -0.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.03
Log Po/w (XLOGP3) : 12.75
Log Po/w (WLOGP) : 6.69
Log Po/w (MLOGP) : 3.68
Log Po/w (SILICOS-IT) : 10.01
Consensus Log Po/w : 6.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -9.33
Solubility : 0.000000229 mg/ml ; 0.0000000005 mol/l
Class : Poorly soluble
Log S (Ali) : -12.78
Solubility : 0.0000000001 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -11.11
Solubility : 0.0000000038 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.69

Safety of [ 4368-51-8 ]

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:

Application In Synthesis of [ 4368-51-8 ]

* 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 [ 4368-51-8 ]

[ 4368-51-8 ] Synthesis Path-Downstream   1~40

  • 1
  • [ 1912-31-8 ]
  • [ 4368-51-8 ]
  • [ 106-94-5 ]
  • [ 113369-06-5 ]
YieldReaction ConditionsOperation in experiment
95% In benzene at 80℃;
  • 2
  • [ 333-20-0 ]
  • [ 4368-51-8 ]
  • [ 86108-30-7 ]
YieldReaction ConditionsOperation in experiment
98% In dichloromethane; water
  • 3
  • [ 99-99-0 ]
  • [ 4368-51-8 ]
  • 2-hexyl-6-methyl-3-pentylquinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% With tris(triphenylphosphine)ruthenium(II) chloride; tin(ll) chloride In toluene at 180℃; for 20h;
  • 4
  • ammonium tetrathiomolybdate [ No CAS ]
  • [ 4368-51-8 ]
  • tetraheptylammonium thiomolybdate [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With sodium hydroxide In methanol (NH4)2MoS4 dissolved in water, stirred, ligand dissolved in soln. of NaOH in MeOH, stirred, mixed, stirred for 30 min, kept over ice overnight; filtered, washed with cold water and EtOH;
In methanol; water aq. soln. of (NH4)2MoS4 added to soln. of tetraheptylammonium bromide inmethaonl/water; soln. stirred at room temp.; pptn.;
  • 5
  • [ 13862-78-7 ]
  • [ 4368-51-8 ]
  • tetraheptylammonium thiotungstate [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% In ethanol; water according to Alonso G., et al., Inorg. Chim. Acta, 1998, 274, 108; soln.of (NH4)2WS4 and bromide in H2O/EtOH was stirred for 30 min; elem. anal.;
In water byproducts: NH4Br; 2 equiv. of alkylbromide in H2O was mixed with aq. soln. of W-compd. at 343 K, stirring at this temp. for 10 min; keeping overnight at room temp.;
  • 6
  • guanidinium 9-tungstorhenate(V) trihydrate [ No CAS ]
  • [ 1643-19-2 ]
  • [ 4368-51-8 ]
  • tetrabutylammonium 9-tungstorhenate(VI) [ No CAS ]
  • tetra-n-heptylammonium 9-tungstorhenate(VII) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With Br2 In water; benzene shaking aq. W-complex with tetraheptylammonium bromide (in C6H6) for 1 min, standing org. layer for 12 h, partial evapn., Br2 addn.; MeOH addn., crystn. (refrigerator, 12-24 h), collection (filtration), washing (ether); elem. anal.; Bu4N-Re(VI) complex on addn. of Bu4NBr to part of original benzene soln. (before addn. of Br2);
  • 7
  • 7K(1+)*AsW18(OH)4O58(7-)*18H2O=K7[AsW18(OH)4O58]*18H2O [ No CAS ]
  • [ 4368-51-8 ]
  • 7(CH3(CH2)6)4N(1+)*H4AsW18O62(7-)=((CH3(CH2)6)4N)7H4AsW18O62 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In benzene-d6; water addn. of aq. soln. of polytungstate to soln. of ammonium salt in C6D6, stirring for 10 min; NMR anal. of C6D6 layer;
  • 8
  • potassium salt of [α-SiW11O39Co] [ No CAS ]
  • [ 4368-51-8 ]
  • [tetra-n-heptylammonium]6-[α-SiW11O39Co] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; toluene prepd. by cation-exchange react. of aq. soln. of corresponding K salt with toluene soln. of tetra-n-heptylammonium bromide; Co content analyzed by ICP spectrometry;
  • 9
  • potassium salt of [α-SiW11O39Ni] [ No CAS ]
  • [ 4368-51-8 ]
  • [tetra-n-heptylammonium]6-[α-SiW11O39Ni] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; toluene prepd. by cation-exchange react. of aq. soln. of corresponding K salt with toluene soln. of tetra-n-heptylammonium bromide; Ni content analyzed by ICP spectrometry;
  • 10
  • potassium salt of [α-SiW11O39Fe] [ No CAS ]
  • [ 4368-51-8 ]
  • [tetra-n-heptylammonium]5-[α-SiW11O39Fe] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; toluene prepd. by cation-exchange react. of aq. soln. of corresponding K salt with toluene soln. of tetra-n-heptylammonium bromide; Fe content analyzed by ICP spectrometry;
  • 11
  • potassium salt of [α-SiW11O39Mn] [ No CAS ]
  • [ 4368-51-8 ]
  • [tetra-n-heptylammonium]6-[α-SiW11O39Mn] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; toluene prepd. by cation-exchange react. of aq. soln. of corresponding K salt with toluene soln. of tetra-n-heptylammonium bromide; Mn content analyzed by ICP spectrometry;
  • 12
  • potassium salt of [α-SiW11O39Cu] [ No CAS ]
  • [ 4368-51-8 ]
  • [tetra-n-heptylammonium]6-[α-SiW11O39Cu] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; toluene prepd. by cation-exchange react. of aq. soln. of corresponding K salt with toluene soln. of tetra-n-heptylammonium bromide; Cu content analyzed by ICP spectrometry;
  • 13
  • 12-tungstosilicic acid, K-salt [ No CAS ]
  • [ 4368-51-8 ]
  • [tetra-n-heptylammonium]4-[α-SiW12O40] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; toluene prepd. by cation-exchange react. of aq. soln. of corresponding K salt with toluene soln. of tetra-n-heptylammonium bromide;
  • 14
  • 7K(1+)*PW11O39(7-)*12H2O=K7PW11O39*12H2O [ No CAS ]
  • [ 4368-51-8 ]
  • 7(C7H15)4N(1+)*PW11O39(7-)=((C7H15)4N)7(PW11O39) [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; toluene soln. Hept4NBr in toluene was added to aq. soln. K7PW11O39*13H2O and stirred for 15 min; org. layer was separated and evapd., residue was dried at the pump for 1h at 50°C;
  • 15
  • 8K(1+)*SiW11O39(8-)*13H2O=K8SiW11O39*13H2O [ No CAS ]
  • [ 4368-51-8 ]
  • 11(C7H15)4N(1+)*2K(1+)*SiW11O39(8-)*5Br(1-)=((C7H15)4N)8(SiW11O39)*3(C7H15)4NBr*2KBr [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% In water; toluene soln. Hept4NBr in toluene was added to aq. soln. K8SiW11O39*13H2O and stirred for 30 min; org. layer was separated and evapd.; elem. anal.;
  • 16
  • [ 1204481-90-2 ]
  • [ 4368-51-8 ]
  • [N(heptyl)4]2[Pd2(μ-Br)2Br2(4-fluorophenyl)2] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In benzene byproducts: P(C(CH3)3)3; reaction of palladium compd. with bromide salt in benzene at 20°C; NMR monitoring;
  • 17
  • [ 4368-51-8 ]
  • [ 1261294-90-9 ]
YieldReaction ConditionsOperation in experiment
88% With phosphorus pentachloride In acetonitrile at 20℃;
  • 18
  • H14[NaP5W30O110]*25.5H2O [ No CAS ]
  • [ 4368-51-8 ]
  • (tetraheptylammonium)7.5H6.5[NaP5W30O110] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water to stirred aq. soln. of H14(NaP5W30O110)*25.5H2O added soln. of tetraheptylammonium bromide dropwise; stirred for 6 h; separated, purified in mixt. of H2O/MeCN;
  • 19
  • [ 4368-51-8 ]
  • [ 90076-65-6 ]
  • tetraheptylammonium bis(trifluoromethylsulfonyl)imide [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 25℃;
  • 20
  • [ 4368-51-8 ]
  • tetraheptylammonium perchlorate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium perchlorate
  • 21
  • [ 4368-51-8 ]
  • [ 350-46-9 ]
  • [ 13565-36-1 ]
YieldReaction ConditionsOperation in experiment
53% With water; copper(II) acetate monohydrate; caesium carbonate; Triphenylphosphine oxide at 145℃; Inert atmosphere;
  • 22
  • aluminum (III) chloride [ No CAS ]
  • [ 4368-51-8 ]
  • tetraheptylammonium bromotrichloroaluminate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In acetonitrile for 4.58333h;
  • 23
  • α-K8SiW11O39*13H2O [ No CAS ]
  • chromium(III) chloride hexahydrate [ No CAS ]
  • [ 4368-51-8 ]
  • 5C28H60N(1+)*CrO39SiW11(5-)*(x)H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% Stage #1: α-K8SiW11O39*13H2O; chromium(III) chloride hexahydrate In water for 0.25h; Stage #2: tetraheptylammonium bromide In water; toluene for 64h;
  • 24
  • [Na(ethylenediamine)]C15 [ No CAS ]
  • [ 4368-51-8 ]
  • [ 67-68-5 ]
  • C28H60N(1+)*1.4C2H6OS*C63 [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 60℃; for 6h; Inert atmosphere;
  • 26
  • [ 615-43-0 ]
  • [ 4368-51-8 ]
  • [ 65718-88-9 ]
YieldReaction ConditionsOperation in experiment
95% With sulfur; potassium hydroxide In water at 140℃; for 14h; Green chemistry;
  • 27
  • copper(II) nitrate hexahydrate [ No CAS ]
  • K8[α-SiW11O39]*13H2O [ No CAS ]
  • [ 4368-51-8 ]
  • 6C28H60N(1+)*(SiW11O39Cu(H2O))(6-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% Stage #1: copper(II) nitrate hexahydrate; K8[α-SiW11O39]*13H2O In water at 55℃; for 1.5h; Stage #2: tetraheptylammonium bromide In water; toluene at 20℃;
  • 28
  • K8[α-SiW11O39]*13H2O [ No CAS ]
  • iron(III) chloride hexahydrate [ No CAS ]
  • [ 4368-51-8 ]
  • 5C28H60N(1+)*(SiW11O39Fe(H2O))(5-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% Stage #1: K8[α-SiW11O39]*13H2O; iron(III) chloride hexahydrate In water at 55℃; for 1.5h; Stage #2: tetraheptylammonium bromide In water; toluene at 20℃;
  • 29
  • 5K(1+)*H2O*PW11O39Co(5-) [ No CAS ]
  • [ 4368-51-8 ]
  • 5C28H60N(1+)*PW11O39Co(5-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; toluene for 0.166667h; Phase transfer A slight modification of the method introduced by Katsoulis and Pope [2] was used.Typically, an unbuffered 10 mM aqueous solution of the potassium salt of TMSPOTwas shaken briefly with an equal volume of the stoichiometric amount of THABr in toluene.The concentration of THABr solution was 50 mM for PW11Co and PW11Zn, and60 mM for SiW11Co and SiW11Zn. After the two phases had been allowed to settle for10 min, they were separated. The organic layer at this stage was determined, via coulometricKarl Fisher titration, to contain between 20 and 25 water molecules perTMSPOT. Next, the wet toluene was removed by heating to 50 °C under vacuum. Thesolid was dissolved in hexane and the hexane solution was refluxed in the presence ofan equal volume of water for 20 min at 60 °C. It took six refluxing extractions toremove all K+ and Br- ions. Next, the hexane was removed by heating at 50 °C undervacuum on a Schlenk line. Dry toluene was added using a gas tight syringe. Typically,the final water concentration was then around 5 mM. For the experiments with controlledamounts of water, wet solution containing the same ion concentration was addedusing gas tight syringes.
  • 30
  • 5K(1+)*H2O*PW11O39Co(5-) [ No CAS ]
  • [ 4368-51-8 ]
  • (THA)10[(PW11O39Co)2] [ No CAS ]
YieldReaction ConditionsOperation in experiment
With inert salt In toluene for 0.166667h; Phase transfer A slight modification of the method introduced by Katsoulis and Pope [2] was used.Typically, an unbuffered 10 mM aqueous solution of the potassium salt of TMSPOTwas shaken briefly with an equal volume of the stoichiometric amount of THABr in toluene.The concentration of THABr solution was 50 mM for PW11Co and PW11Zn, and60 mM for SiW11Co and SiW11Zn. After the two phases had been allowed to settle for10 min, they were separated. The organic layer at this stage was determined, via coulometricKarl Fisher titration, to contain between 20 and 25 water molecules perTMSPOT. Next, the wet toluene was removed by heating to 50 °C under vacuum. Thesolid was dissolved in hexane and the hexane solution was refluxed in the presence ofan equal volume of water for 20 min at 60 °C. It took six refluxing extractions toremove all K+ and Br- ions. Next, the hexane was removed by heating at 50 °C undervacuum on a Schlenk line. Dry toluene was added using a gas tight syringe. Typically,the final water concentration was then around 5 mM. For the experiments with controlledamounts of water, wet solution containing the same ion concentration was addedusing gas tight syringes.
  • 31
  • K8[α-SiW11O39]*13H2O [ No CAS ]
  • [ 4368-51-8 ]
  • copper dichloride [ No CAS ]
  • 6C28H60N(1+)*SiW11O39Cu(6-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; toluene for 0.166667h;
  • 32
  • K8[α-SiW11O39]*13H2O [ No CAS ]
  • [ 4368-51-8 ]
  • [ 7646-79-9 ]
  • [tetraheptylammonium]6[α-SiW11O39Co(II)] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; toluene for 0.166667h;
  • 33
  • K8[α-SiW11O39]*13H2O [ No CAS ]
  • [ 4368-51-8 ]
  • iron(II) chloride [ No CAS ]
  • 6C28H60N(1+)*SiW11O39Fe(6-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; toluene for 0.166667h;
  • 34
  • K8[α-SiW11O39]*13H2O [ No CAS ]
  • [ 4368-51-8 ]
  • manganese(ll) chloride [ No CAS ]
  • 6C28H60N(1+)*SiW11O39Mn(6-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; toluene for 0.166667h;
  • 35
  • K8[α-SiW11O39]*13H2O [ No CAS ]
  • [ 4368-51-8 ]
  • [ 7646-85-7 ]
  • 6C28H60N(1+)*SiW11O39Zn(6-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; toluene for 0.166667h;
  • 36
  • K8[α-SiW11O39]*13H2O [ No CAS ]
  • [ 4368-51-8 ]
  • nickel dichloride [ No CAS ]
  • 6C28H60N(1+)*SiW11O39Ni(6-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; toluene for 0.166667h;
  • 37
  • sodium molybdate dihydrate [ No CAS ]
  • [ 4368-51-8 ]
  • tetraheptylammonium Hexamolybdate [ No CAS ]
YieldReaction ConditionsOperation in experiment
22% With hydrogenchloride In water; dimethyl sulfoxide for 0.333333h; Sonication; 2.4. Tetrahexylammonium, tetraheptylammonium, andtetraoctylammonium hexamolybdates General procedure: A solution of 2.49 g sodium molybdate dihydrate (10.3 mmol) in7.5 mL water and 3 mL DMSO was acidified with 2.9 mL 6 M HCl(17.4mmol) over a 2 minute period. A solution of ~3.75mmol of the respectivetetraalkylammonium bromide in 2 mL DMSO (1 mL water and1 mL DMSO for tetrahexylammonium bromide) was then added veryslowly to this stirred solution. In some cases, heating up to 40 °C wasdone to completely dissolve the reactants. This solution was stirred for5 min before being placed under continuous sonication at 40% amplitudefor 15min and an amorphous yellow mass was collected via vacuumfiltration. In the case of the tetraoctyl- and tetraheptyl-ammoniumsalts, the solid collected were triturated and sonicated for 5 min withwater to remove any excess halide salts. Recrystallization of theresulting solidswas achieved by dissolving the crude products in heated(~80 °C) acetonitrile followed by chilling to ca. -10 °C for a period of atleast 24 h. The resulting materials were dried in a desiccator over 3 Åmolecular sieves.
  • 38
  • [ 1192500-31-4 ]
  • [ 4368-51-8 ]
  • C28H60N(1+)*C7H10N3O6S(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 20℃; for 1h; 3.4 (4) At room temperature, To a solution of (2S, 5R) -6- (sulfooxy) -7-oxo-1,6-diazabicyclo [3.2.1] Formamide was added 21.8 g (1.22 eq) of tetraheptylammonium bromide, After stirring for 1 h, the product was extracted with dichloromethane After drying with anhydrous sodium sulfate, Concentration gave a pale yellow oil.
  • 40
  • C87H75N3O12 [ No CAS ]
  • [ 4368-51-8 ]
  • C87H75N3O12*C28H60N(1+)*Br(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
In chloroform-d1
Same Skeleton Products
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