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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
Structure of 65195-35-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 65195-35-9 ]

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

Calculated chemistry of [ 65195-35-9 ]

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:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
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.

  • Upstream synthesis route of [ 65195-35-9 ]
  • Downstream synthetic route of [ 65195-35-9 ]

[ 65195-35-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 7149-62-4 ]
  • [ 65195-35-9 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 23, p. 6232 - 6235
  • 2
  • [ 778-97-2 ]
  • [ 65195-35-9 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 23, p. 6232 - 6235
  • 3
  • [ 20737-41-1 ]
  • [ 64-17-5 ]
  • [ 65195-35-9 ]
YieldReaction ConditionsOperation in experiment
63% for 72 h; 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.x.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 63percent yield.
63% for 72 h; 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 63percent yield.
Reference: [1] Patent: US2007/179164, 2007, A1, . Location in patent: Page/Page column 46
[2] Patent: US9486455, 2016, B2, . Location in patent: Page/Page column `46
  • 4
  • [ 1345837-81-1 ]
  • [ 65195-35-9 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 23, p. 6232 - 6235
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