Home Cart 0 Sign in  

[ CAS No. 10108-87-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 10108-87-9
Chemical Structure| 10108-87-9
Structure of 10108-87-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 10108-87-9 ]

Related Doc. of [ 10108-87-9 ]

Alternatived Products of [ 10108-87-9 ]

Product Details of [ 10108-87-9 ]

CAS No. :10108-87-9 MDL No. :MFCD00059967
Formula : C13H30ClN Boiling Point : -
Linear Structure Formula :- InChI Key :HXWGXXDEYMNGCT-UHFFFAOYSA-M
M.W : 235.84 Pubchem ID :24951
Synonyms :

Calculated chemistry of [ 10108-87-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 9
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.83
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) : -7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : -2.9
Log Po/w (XLOGP3) : -0.22
Log Po/w (WLOGP) : 0.84
Log Po/w (MLOGP) : 0.26
Log Po/w (SILICOS-IT) : 3.39
Consensus Log Po/w : 0.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.57
Solubility : 63.5 mg/ml ; 0.269 mol/l
Class : Very soluble
Log S (Ali) : 0.68
Solubility : 1120.0 mg/ml ; 4.75 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -5.13
Solubility : 0.00174 mg/ml ; 0.00000738 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.79

Safety of [ 10108-87-9 ]

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 [ 10108-87-9 ]

* 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 [ 10108-87-9 ]

[ 10108-87-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 10108-87-9 ]
  • copper dichloride [ No CAS ]
  • decyl trimethyl ammonium chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol; for 1.0h;Reflux; General procedure: The copper ion-containing quaternary ammonium salts were prepared as follows: A stoichiometric amount of anhydrous CuCl2 was added to the anhydrous ethanol solution of quaternary ammonium salts. The reaction mixture was refluxed for 1 h. Then the solvent was evaporated completely, golden solid was obtained. The solid was recrystallized in anhydrous ethanol before use. Calculation for [HTA]2[CuCl4]: C, 58.84%; N, 3.61%; H, 10.84%; Cu2+, 8.26%. Found: C, 58.63%; N, 3.62%; H, 10.57%, Cu2+, 8.44%. Other catalysts were prepared using the same method (Table S1).
  • 2
  • iron(III) chloride [ No CAS ]
  • [ 10108-87-9 ]
  • trimethyldecylammonium tetrachloroferrate(III) [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% In ethanol;Heating; To a hot ethanol solution of FeCl3 (0.25 mol) the solution of a stoichiometric amount of an ammonium salt in hot ethanol was added, the mixture was stirred for 10 -15 min, ethanol was evaporated in a vacuum. The obtained tetrachloroferrates were washed with dry cold ether and dried in a vacuum dessicator over P4O10 for 1 day. The compounds were green or brown solids. Trimethyldecylammonium tetrachloroferrate(III) (1). Yield 88%. mp 49 -51. IR spectrum, nu, cm-1: 2980, 2875, 1120, 1430. Found, %: C 39.8, H 7.6, N 3.3. C13H30NCl4Fe. Calculated, %: C 39.9, H 7.5, N 3.5.
  • 3
  • [ 124-07-2 ]
  • [ 10108-87-9 ]
  • N-decyl-N,N,N-trimethylammonium octanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% With potassium hydroxide; In ethanol; General procedure: In the next step, alkyltrimethylammonium chlorides3a-c as prepared above (0.07 mol) were dissolved in ethanol(20 mL) and weighed precisely. The exact amount ofchloride ions was determined by AgNO3 titration of smallsamples and the required equimolar amounts of carboxylicacids 4a-c were weighted and added. 95% of KOH, requiredfor neutralization, was weighed as solid pellets. Afterall of the added solid KOH dissolved and KCl precipitated(1 hour), the remaining KOH was titrated as anapproximate 0.25 M solution of KOH in ethanol until potentialof glass electrode dropped below -250 mV whichwas previously determined as the potential of the inflectionpoint. Solutions were filtered to separate the filtrate containingthe products from the precipitated KCl. Filtrateswere concentrated under reduced pressure subsequentlyprecipitating more KCl which was filtered to obtain filtrate containing desired alkyltrimethylammonium carboxylates5a-e in quantitative yields. Solutions were dried first underreduced pressure and followed by high vacuum. However,due to increased solubility of KCl in the presence of theproducts up to 3% of KCl remains in the final product asdetermined by AgNO3 titration and TG analysis.
  • 4
  • [ 334-48-5 ]
  • [ 10108-87-9 ]
  • N-decyl-N,N,N-trimethylammonium decanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% With potassium hydroxide; In ethanol; General procedure: In the next step, alkyltrimethylammonium chlorides3a-c as prepared above (0.07 mol) were dissolved in ethanol(20 mL) and weighed precisely. The exact amount ofchloride ions was determined by AgNO3 titration of smallsamples and the required equimolar amounts of carboxylicacids 4a-c were weighted and added. 95% of KOH, requiredfor neutralization, was weighed as solid pellets. Afterall of the added solid KOH dissolved and KCl precipitated(1 hour), the remaining KOH was titrated as anapproximate 0.25 M solution of KOH in ethanol until potentialof glass electrode dropped below -250 mV whichwas previously determined as the potential of the inflectionpoint. Solutions were filtered to separate the filtrate containingthe products from the precipitated KCl. Filtrateswere concentrated under reduced pressure subsequentlyprecipitating more KCl which was filtered to obtain filtrate containing desired alkyltrimethylammonium carboxylates5a-e in quantitative yields. Solutions were dried first underreduced pressure and followed by high vacuum. However,due to increased solubility of KCl in the presence of theproducts up to 3% of KCl remains in the final product asdetermined by AgNO3 titration and TG analysis.
  • 5
  • [ 1002-69-3 ]
  • [ 75-50-3 ]
  • [ 10108-87-9 ]
YieldReaction ConditionsOperation in experiment
55% In ethanol; at 80.0℃; for 72.0h;Autoclave; General procedure: In a 200 mL autoclave chloroalkanes 2a-c (0.21 mol,1 eq) were mixed with 33% trimethylamine solution inethanol (1, 100 mL, 2 eq). The mixture was stirred in an oilbath at 80 C for 3 days. Excess 1 and solvents were removedunder reduced pressure. Products were dissolvedin minimal amount of ethanol required (approx. 5 mL)and recrystallized by addition of ethyl acetate (100 mL).The precipitates were filtered and washed with diethylether (50 mL) and subsequently dried under reduced pressureto yield products in 50% average yield. Products 3 arevery hygroscopic which reduces the yield of recrystallizationin open air (3a 26%, 3b 53%, 3c 55%).
Same Skeleton Products
Historical Records