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[ CAS No. 10519-96-7 ] {[proInfo.proName]}

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Chemical Structure| 10519-96-7
Chemical Structure| 10519-96-7
Structure of 10519-96-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 10519-96-7 ]

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Product Details of [ 10519-96-7 ]

CAS No. :10519-96-7 MDL No. :MFCD00013421
Formula : C3H9KOSi Boiling Point : -
Linear Structure Formula :- InChI Key :LBKJNHPKYFYCLL-UHFFFAOYSA-N
M.W : 128.29 Pubchem ID :23668039
Synonyms :

Calculated chemistry of [ 10519-96-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 24.03
TPSA : 23.06 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : 0.29
Log Po/w (SILICOS-IT) : -1.23
Consensus Log Po/w : 0.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.25
Solubility : 7.27 mg/ml ; 0.0567 mol/l
Class : Very soluble
Log S (Ali) : -1.04
Solubility : 11.6 mg/ml ; 0.0908 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.47
Solubility : 43.2 mg/ml ; 0.337 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.22

Safety of [ 10519-96-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3263
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 10519-96-7 ]

* 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 [ 10519-96-7 ]

[ 10519-96-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 5909-24-0 ]
  • [ 10519-96-7 ]
  • [ 397308-78-0 ]
YieldReaction ConditionsOperation in experiment
73% A. 4-Chloro-2-methylsulfanylpyrimidine-5-carbonyl chloride A slurry of potassium trimethylsilyl oxide (90% tech., 40 g, 0.31 mol) in 1,2-dimethoxyethane (300 mL) was added, slowly over 20 min, to a solution of ethyl-4-chloro-2-methylthio-5-pyrimidinecarboxylate (Aldrich, 15 g, 64 mmol) in 1,2-dimethoxyethane (100 mL). Said addition, being mildly exothermic, may warrant the use of an ice bath to maintain ambient temperature conditions during addition. After addition was complete, the resulting suspension was stirred at ambient temperature for 1 h, then warmed to reflux for 36 h, then allowed to cool to ambient temperature. Reaction mixture was quenched with 1 M HCl(aq), then extracted with ethyl acetate and dried using sodium sulfate to produce a crude solid (11 g). Said crude solid was then recrystallized in ethyl acetate to afford 4-hydroxy-2-methylsulfanylpyrimidine-5-carboxylic acid as a white solid (8.8 g, 47 mmol, 73% yield). MS (-ESI) m/z 185 (M-, 100). An aliquot of this material (3.00 g, 16.1 mmol) was diluted with thionyl chloride (90 mL) followed by DMF (0.20 mL) and the resulting solution was warmed to reflux. After 1 hour at reflux, the solution was allowed to cool to ambient temperature and was concentrated in vacuo to afford a beige solid which was triturated once from hot toluene and then once again from hot hexanes (i.e., in both instances the soluble material was the desired fraction). This afforded, after concentration in vacuo, the titled compound as a white solid (3.90 g, 15.6 mmol, 97% yield). 1H NMR (300 MHz, CDCl3) delta 9.15 (s, 1H), 2.63 (s, 3H).
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