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[ CAS No. 496863-48-0 ] {[proInfo.proName]}

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Chemical Structure| 496863-48-0
Chemical Structure| 496863-48-0
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Product Details of [ 496863-48-0 ]

CAS No. :496863-48-0 MDL No. :MFCD09263472
Formula : C7H8N2OS Boiling Point : -
Linear Structure Formula :- InChI Key :WXQMROLQWGTVBM-UHFFFAOYSA-N
M.W : 168.22 Pubchem ID :11658348
Synonyms :

Calculated chemistry of [ 496863-48-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.95
TPSA : 68.15 Ų

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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 1.06
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 1.71
Consensus Log Po/w : 1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.82
Solubility : 2.53 mg/ml ; 0.0151 mol/l
Class : Very soluble
Log S (Ali) : -2.08
Solubility : 1.39 mg/ml ; 0.00827 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.48
Solubility : 0.558 mg/ml ; 0.00332 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 496863-48-0 ]

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 [ 496863-48-0 ]

* 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.

  • Upstream synthesis route of [ 496863-48-0 ]
  • Downstream synthetic route of [ 496863-48-0 ]

[ 496863-48-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 75-97-8 ]
  • [ 4637-24-5 ]
  • [ 17356-08-0 ]
  • [ 74-88-4 ]
  • [ 496863-48-0 ]
YieldReaction ConditionsOperation in experiment
82%
Stage #1: at 100℃; for 48 h;
Stage #2: With sodium methylate In methanol for 118 h; Heating / reflux
1) 4-Acetyl-2-methylthiopyrimidine A mixture of 3, 3-dimethylbutan-2-one (25.15 g) and N, N-dimethylformamide dimethylacetal (126 mL) was stirred at an external temperature of 100°C for 48 hours. After air cooling, the low boiling point components generated during the reaction were evaporated under reduced pressure, and methanol (400 mL), thiourea (28.92 g) and sodium methoxide (15.39 g) were added to the residue thus obtained. The mixture was heated to reflux for 118 hours. After air cooling, sodium methoxide (10.26 g) was added to the reaction solution, methyl iodide (17.8 mL) was added dropwise to the mixture over 5 minutes under ice cooling, and the mixture was stirred for 5 hours. Water and ethyl acetate were added to a residue obtained by evaporating the reaction solvent under reduced pressure, and the mixture was partitioned. The organic layer was washed with water and saturated saline, and then dried over anhydrous sodium sulfate. After separation by filtration, the solvent was evaporated under reduced pressure, and an aqueous 3 N hydrochloric acid solution (400 mL) was added to the residue thus obtained and stirred for 15 hours at room temperature. Ethyl acetate was added to the reaction solution and the mixture was partitioned, and the organic layer was dried over anhydrous sodium sulfate. After separation by filtration, a residue obtained by evaporating the solvent under reduced pressure was purified by silica gel column chromatography (ethyl acetate-hexane), to obtain 4-acetyl-2-methylthiopyrimidine (26.34 g, 82percent) as a solid. 1H-NMR(400MHz, CDCl3)δ: 2.63(3H, s), 2.70(3H, s), 7.51(1H, d, J=4.9Hz), 8.74(1H, d, J=4.9Hz). ESI-MSm/z: 169(M+H)+.
Reference: [1] Patent: EP1785418, 2007, A1, . Location in patent: Page/Page column 39
  • 2
  • [ 521092-40-0 ]
  • [ 496863-48-0 ]
Reference: [1] Patent: EP1439174, 2004, A1, . Location in patent: Page 90
  • 3
  • [ 521092-35-3 ]
  • [ 496863-48-0 ]
Reference: [1] Patent: EP1849761, 2007, A1, . Location in patent: Page/Page column 12
[2] Patent: EP1849761, 2007, A1, . Location in patent: Page/Page column 12-13
[3] Patent: EP1439174, 2004, A1, . Location in patent: Page 89
  • 4
  • [ 49844-90-8 ]
  • [ 496863-48-0 ]
Reference: [1] Patent: EP1439174, 2004, A1,
  • 5
  • [ 106157-94-2 ]
  • [ 496863-48-0 ]
Reference: [1] Patent: EP1439174, 2004, A1,
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