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[ CAS No. 36822-11-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 36822-11-4
Chemical Structure| 36822-11-4
Structure of 36822-11-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 36822-11-4 ]

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Product Details of [ 36822-11-4 ]

CAS No. :36822-11-4 MDL No. :MFCD00059166
Formula : C10H8N2OS Boiling Point : -
Linear Structure Formula :- InChI Key :XEKNACRTWJHOCE-UHFFFAOYSA-N
M.W : 204.25 Pubchem ID :697057
Synonyms :
6-Phenyl-2-thiouracil
Chemical Name :2-Mercapto-6-phenylpyrimidin-4-ol

Calculated chemistry of [ 36822-11-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.74
TPSA : 84.81 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 2.33
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 1.38
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.147 mg/ml ; 0.00072 mol/l
Class : Soluble
Log S (Ali) : -3.75
Solubility : 0.0363 mg/ml ; 0.000178 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.71
Solubility : 0.0397 mg/ml ; 0.000195 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 36822-11-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 36822-11-4 ]

* 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 [ 36822-11-4 ]

[ 36822-11-4 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 36822-11-4 ]
  • [ 67-66-3 ]
  • [ 67-64-1 ]
  • α-(6-oxo-4-phenyl-1,6-dihydro-pyrimidin-2-ylmercapto)-isobutyric acid [ No CAS ]
  • 2
  • [ 36822-11-4 ]
  • [ 74-88-4 ]
  • [ 56035-29-1 ]
  • 3
  • [ 36822-11-4 ]
  • [ 99072-62-5 ]
  • 6
  • [ 36822-11-4 ]
  • [ 86799-26-0 ]
YieldReaction ConditionsOperation in experiment
With hydrazine hydrate; for 4.0h;Reflux; General procedure: A mixture of 6-(4-chlorophenyl)-3,4-dihydro-2-thiopyrimidin-4(3H)-one 8b (500mg, 2.1mmol) and hydrazine monohydrate (7.15mL, 7.36g, 0.15mol) was stirred at reflux for 4h. Afterwards, hydrazine was evaporated under reduced pressure. The residue was then triturated with water for 30min. The obtained precipitate was filtered off and subsequently washed with water to give a white powder used in the next step without further purification. 1H NMR (400MHz, DMSO-d6) delta ppm 6.11 (s, 1H, CH-pyrimidine ring), 7.49-7.51 (d, 2H, Ar), 7.98-8.01 (d, 2H, Ar), 8.57 (s, 1H, NH)
  • 7
  • [ 36822-11-4 ]
  • 5-phenyl-4,6-dihydro-[1,3]dioxino[4,5-<i>d</i>]pyrimidine-7-thione [ No CAS ]
  • 8
  • [ 36822-11-4 ]
  • [ 4891-69-4 ]
  • 9
  • [ 1147550-11-5 ]
  • [ 94-02-0 ]
  • [ 36822-11-4 ]
  • 10
  • [ 94-02-0 ]
  • [ 17356-08-0 ]
  • [ 36822-11-4 ]
YieldReaction ConditionsOperation in experiment
24% With sodium ethanolate; In ethanol;Reflux; To a solution of compound 12.1 (2 g, 10.41 mmol) in EtOH (15 mL) was added EtONa (7 mL, 18.7 mmol) and compound 1.2 (1.18 g, 15.61 mmol). Stirring was continued at reflux overnight. The solvent was removed under reduced pressure. The reaction was taken up with water, acidified to pH 3, extracted with EtOAc (3 x 20 mL) washed with brine and dried over Na2SO4.The crude was purified by flash chromatography, eluting with CH2C12/MeOH (2.5% for product) affording the title compound 12.2 (500 mg, 2.44 mmol) as white solid. Yield 24%.
With sodium; In ethanol; for 12.0h;Reflux; General procedure: Sodium metal (1.3g, 56.1mg-formula) was dissolved in 30mL of absolute ethanol, then thiourea (2.9g, 38.2mmol) and 4-bromobenzoylacetate (6.9g, 25.5mmol) were added in sequence to the clear solution. The mixture was heated at reflux for 12h. The resulting mixture was cooled at room temperature, the solvent was distilled in vacuo at 40-50C, and the residue was dissolved in a little amount of water to obtain a basic solution which was extracted with diethyl ether (2×50mL). The basic aqueous solution was acidified while cooling with ice bath to pH=2 to give a precipitate that was filtered and washed with water. The resulting compound was a white solid used in the next step without further purification. 1H NMR (400MHz, DMSO-d6) delta ppm 6.11 (s, 1H, CH-pyrimidine ring), 7.64-7.66 (d, 2H, Ar), 7.69-7.71 (d, 2H, Ar), 12.56 (s, 2H, NH).
  • 11
  • [ 36822-11-4 ]
  • [ 106-93-4 ]
  • [ 29558-46-1 ]
  • 12
  • [ 36822-11-4 ]
  • [ 185-80-8 ]
  • 2-(Cyclohexylidenaminothio)-6-phenylpyrimidin-4-on [ No CAS ]
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