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[ CAS No. 1191094-17-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1191094-17-3
Chemical Structure| 1191094-17-3
Chemical Structure| 1191094-17-3
Structure of 1191094-17-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1191094-17-3 ]

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Product Details of [ 1191094-17-3 ]

CAS No. :1191094-17-3 MDL No. :MFCD26638502
Formula : C7H7ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VHNDAZZATFYKRH-UHFFFAOYSA-N
M.W : 186.60 Pubchem ID :83697272
Synonyms :

Calculated chemistry of [ 1191094-17-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.29
TPSA : 52.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 1.42
Log Po/w (WLOGP) : 1.22
Log Po/w (MLOGP) : 0.48
Log Po/w (SILICOS-IT) : 1.81
Consensus Log Po/w : 1.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.38 mg/ml ; 0.00742 mol/l
Class : Soluble
Log S (Ali) : -2.12
Solubility : 1.42 mg/ml ; 0.00761 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.73
Solubility : 0.345 mg/ml ; 0.00185 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 1191094-17-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1191094-17-3 ]

* 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 [ 1191094-17-3 ]

[ 1191094-17-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 107-03-9 ]
  • [ 1191094-17-3 ]
  • [ 1191094-16-2 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate In N,N-dimethyl-formamide at 60℃; for 0.5h; 9 Methyl 2-methyl-4-propylsulfanylpyrimidine-5-carboxylate Methyl 2-methyl-4-propylsulfanylpyrimidine-5-carboxylate Phosphorous oxychloride (15 mL, 6.78 mmol) was added to methyl 2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxylate (Intermediate 22, 1.14 g, 6.78 mmol). The insoluble mixture was refluxed for 3 hours. The excess POCl3 was removed under vacuum. The mixture was evaporated to dryness and redissolved in EtOAc (100 mL) and washed sequentially with water (2*75 mL). The organic layer was dried over MgSO4, filtered and evaporated to afford methyl 4-chloro-2-methylpyrimidine-5-carboxylate, which was used without further purification or characterisation. Sodium carbonate (819 mg, 7.73 mmol) was added to methyl 4-chloro-2-methylpyrimidine-5-carboxylate (490 mg, 2.63 mmol) and 1-propane thiol (0.24 mL, 2.63 mmol) in DMF (10 mL). The resulting solution was stirred at 60° C. for 30 minutes. The reaction mixture was diluted with EtOAc (150 mL) and washed sequentially with water (2*100 mL). The organic layer was dried over MgSO4, filtered and evaporated to afford crude product. The crude product was purified by flash silica chromatography, elution gradient 10 to 50% EtOAc in isohexane. Pure fractions were evaporated to dryness to afford methyl 2-methyl-4-(propylthio)pyrimidine-5-carboxylate (425 mg, 72%). 1H NMR (400.13 MHz, CDCl3) δ 0.98 (3H, t), 1.62-1.71 (2H, m), 2.62 (3H, s), 3.10 (2H, t), 3.85 (3H, s), 8.81 (1H, s) m/z (ESI+) (M+H)+=227; HPLC tR=2.28 min
  • 2
  • [ 865077-08-3 ]
  • [ 1191094-17-3 ]
YieldReaction ConditionsOperation in experiment
With trichlorophosphate for 3h; Reflux; 9 Phosphorous oxychloride (15 mL, 6.78 mmol) was added to methyl 2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxylate (Intermediate 22, 1.14 g, 6.78 mmol). The insoluble mixture was refluxed for 3 hours. The excess POCl3 was removed under vacuum. The mixture was evaporated to dryness and redissolved in EtOAc (100 mL) and washed sequentially with water (2*75 mL). The organic layer was dried over MgSO4, filtered and evaporated to afford methyl 4-chloro-2-methylpyrimidine-5-carboxylate, which was used without further purification or characterisation. Sodium carbonate (819 mg, 7.73 mmol) was added to methyl 4-chloro-2-methylpyrimidine-5-carboxylate (490 mg, 2.63 mmol) and 1-propane thiol (0.24 mL, 2.63 mmol) in DMF (10 mL). The resulting solution was stirred at 60° C. for 30 minutes. The reaction mixture was diluted with EtOAc (150 mL) and washed sequentially with water (2*100 mL). The organic layer was dried over MgSO4, filtered and evaporated to afford crude product. The crude product was purified by flash silica chromatography, elution gradient 10 to 50% EtOAc in isohexane. Pure fractions were evaporated to dryness to afford methyl 2-methyl-4-(propylthio)pyrimidine-5-carboxylate (425 mg, 72%). 1H NMR (400.13 MHz, CDCl3) δ 0.98 (3H, t), 1.62-1.71 (2H, m), 2.62 (3H, s), 3.10 (2H, t), 3.85 (3H, s), 8.81 (1H, s) m/z (ESI+) (M+H)+=227; HPLC tR=2.28 min
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