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[ CAS No. 695-87-4 ] {[proInfo.proName]}

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Chemical Structure| 695-87-4
Chemical Structure| 695-87-4
Structure of 695-87-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 695-87-4 ]

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Product Details of [ 695-87-4 ]

CAS No. :695-87-4 MDL No. :MFCD02685611
Formula : C5H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 126.11 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 695-87-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.34
TPSA : 51.02 ?2

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) : -7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : -0.66
Log Po/w (WLOGP) : -1.12
Log Po/w (MLOGP) : -0.62
Log Po/w (SILICOS-IT) : 1.28
Consensus Log Po/w : -0.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.14
Solubility : 91.3 mg/ml ; 0.724 mol/l
Class : Very soluble
Log S (Ali) : 0.06
Solubility : 146.0 mg/ml ; 1.15 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.36
Solubility : 54.8 mg/ml ; 0.435 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.42

Safety of [ 695-87-4 ]

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

Application In Synthesis of [ 695-87-4 ]

* 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 [ 695-87-4 ]

[ 695-87-4 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 695-87-4 ]
  • [ 51793-91-0 ]
  • 2
  • [ 6939-11-3 ]
  • [ 695-87-4 ]
  • 3
  • [ 31458-33-0 ]
  • [ 695-87-4 ]
  • [ 17325-26-7 ]
  • 4
  • [ 695-87-4 ]
  • [ 108-24-7 ]
  • [ 109113-83-9 ]
  • [ 109113-82-8 ]
  • 5
  • [ 695-87-4 ]
  • [ 108-24-7 ]
  • 1-Acetyl-5-methoxy-1H-pyrimidin-4-one [ No CAS ]
  • 6
  • [ 695-87-4 ]
  • [ 71133-26-1 ]
  • 7
  • [ 31458-33-0 ]
  • benzhydroximic acid chloride [ No CAS ]
  • 5-methoxypyrimidin-4(3H)-one [ No CAS ]
  • 6-methoxy-3,9-diphenyl-6aH-bis[1,2,4]oxadiazolo[4,5-a:4',5'-c]pyrimidine [ No CAS ]
  • [ 695-87-4 ]
  • 8
  • [ 695-87-4 ]
  • [ 114969-59-4 ]
  • 9
  • [ 695-87-4 ]
  • [ 114969-88-9 ]
  • 10
  • [ 6939-11-3 ]
  • [ 695-87-4 ]
YieldReaction ConditionsOperation in experiment
69% With water; nickel; for 8h;Heating / reflux; 3.9 g of Raney nickel (slurry) are added to a hot solution of 4.1 g (0.026 mol) of 2-mercapto- 5-methoxy-3H-pyrimidin-4-one (Example P1) in 60 ml of water. After vigorous stirring for 8 hours at reflux temperature, the reaction mixture is filtered and the combined filtrates and washing fractions are concentrated by evaporation on a hot water bath. The residue obtained is recrystallised from ethanol in the presence of activated carbon. The desired target compound is obtained in a yield of 1.9 g (69 % of theory) in the form of needles having a melting point of 206-208C. 1 H NMR (300 MHz, DMSO-d6) : 7.828 ppm (s, 1H) ; 7.527 ppm (s, 1H) ; 3.728 ppm (s, 3H).
  • 11
  • [ 695-87-4 ]
  • [ 695-85-2 ]
YieldReaction ConditionsOperation in experiment
58% With N,N-diethylaniline; trichlorophosphate; at 115℃; for 3h; A suspension of 1.9 g (0.015 mol) of <strong>[695-87-4]5-methoxy-3H-pyrimidin-4-one</strong> (Example P2) in 4.2 ml (0.046 mol) of phosphorus oxychloride and 5.0 mi (0.031 mol) of N, N-diethylaniline is heated at 115C for 3 hours. The dark, homogeneous mixture obtained is hydrolyse by adding crushed ice, the temperature being kept below 30C. Extraction with diethyl ether, drying of the combined organic ethereal phases over sodium sulfate, and purification on a silica gel column (eluant : ethyl acetate/n-hexane 1/9) yields the desired target compound in a yield of 1.3 g (58 % of theory). Further purification by means of sublimation at 80-85C/15 Torr yields the desired title compound, having a melting point of 63-64C. oh NMR (300 MHz, Ceci3) : 8.635 ppm (s, 1H) ; 8.321 ppm (s, 1H) ; 4.025 ppm (s, 3H).
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