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[ CAS No. 65195-35-9 ] {[proInfo.proName]}

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Chemical Structure| 65195-35-9
Chemical Structure| 65195-35-9
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Product Details of [ 65195-35-9 ]

CAS No. :65195-35-9 MDL No. :MFCD01028678
Formula : C7H9N3O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OBBDJDIJXFWRJK-UHFFFAOYSA-N
M.W : 167.17 Pubchem ID :12454717
Synonyms :

Calculated chemistry of [ 65195-35-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.52
TPSA : 78.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 0.63
Log Po/w (WLOGP) : 0.24
Log Po/w (MLOGP) : -0.27
Log Po/w (SILICOS-IT) : 0.32
Consensus Log Po/w : 0.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.45
Solubility : 6.0 mg/ml ; 0.0359 mol/l
Class : Very soluble
Log S (Ali) : -1.85
Solubility : 2.39 mg/ml ; 0.0143 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.77
Solubility : 2.86 mg/ml ; 0.0171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 65195-35-9 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 65195-35-9 ]

* 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 [ 65195-35-9 ]

[ 65195-35-9 ] Synthesis Path-Downstream   1~3

  • 2
  • [ 108-24-7 ]
  • [ 65195-35-9 ]
  • [ 90559-54-9 ]
YieldReaction ConditionsOperation in experiment
59% for 2h;Heating / reflux; Compound 21 (0.72 g, 4.3 mmol) was mixed with 8 mL of acetic anhydride and the reaction mixture was stirred under reflux for 2 h until no starting material was observed by TLC (4:1 EtOAc/hexanes). The reaction mixture was concentrated in vacuo and the product was purified by flash chromatography (CH2Cl21EtOAc) to yield 0.53 g of compound 22 in 59% yield.
59% for 2h;Reflux; Ethyl 4-acetamidopyrimidine-5-carboxylate (22): Compound 21 (0.72 g, 4.3 mmol) was mixed with 8 mL of acetic anhydride and the reaction mixture was stirred under reflux for 2 h until no starting material was observed by TLC (4:1 EtOAc/hexanes). The reaction mixture was concentrated in vacuo and the product was purified by flash chromatography (CH2Cl2/EtOAc) to yield 0.53 g of compound 22 in 59% yield.
  • 3
  • [ 20737-41-1 ]
  • [ 64-17-5 ]
  • [ 65195-35-9 ]
YieldReaction ConditionsOperation in experiment
63% With sulfuric acid; for 72h;Heating / reflux; Compound 20 (1.0 g, 7.2 mmol) was mixed with 15 mL of EtOH and 1 mL of H2SO4 (conc.). The suspension was left stirring under reflux conditions for 72 h. The solvent was removed under reduced pressure and the residue was poured over ice, stirred for 1 h and neutralized with Na2CO3 (sat.). The product was extracted into CHCl3 (3×70 mL) and combined organic layers were washed with brine and dried over Na2SO4. Concentration under reduced pressure gave 0.76 g of compound 21 in 63% yield.
63% With sulfuric acid; for 72h;Reflux; Ethyl 4-aminopyrimidine-5-carboxylate (21): Compound 20 (1.0 g, 7.2 mmol) was mixed with 15 mL of EtOH and 1 mL of H2SO4 (conc.). The suspension was left stirring under reflux conditions for 72 h. The solvent was removed under reduced pressure and the residue was poured over ice, stirred for 1 h and neutralized with Na2CO3 (sat.). The product was extracted into CHCl3 (3×70 mL) and combined organic layers were washed with brine and dried over Na2SO4. Concentration under reduced pressure gave 0.76 g of compound 21 in 63% yield.
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