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[ CAS No. 51953-17-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 51953-17-4
Chemical Structure| 51953-17-4
Chemical Structure| 51953-17-4
Structure of 51953-17-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 51953-17-4 ]

CAS No. :51953-17-4 MDL No. :MFCD00006664
Formula : C4H4N2O Boiling Point : -
Linear Structure Formula :- InChI Key :DNCYBUMDUBHIJZ-UHFFFAOYSA-N
M.W : 96.09 Pubchem ID :20695
Synonyms :

Calculated chemistry of [ 51953-17-4 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 24.86
TPSA : 45.75 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) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.47
Log Po/w (XLOGP3) : -0.71
Log Po/w (WLOGP) : -0.23
Log Po/w (MLOGP) : -0.68
Log Po/w (SILICOS-IT) : 1.24
Consensus Log Po/w : 0.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.62
Solubility : 22.9 mg/ml ; 0.238 mol/l
Class : Very soluble
Log S (Ali) : 0.22
Solubility : 161.0 mg/ml ; 1.68 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.47
Solubility : 3.23 mg/ml ; 0.0337 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 51953-17-4 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P210-P273-P243-P403 UN#:1325
Hazard Statements:H228 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 51953-17-4 ]

* 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.

  • Upstream synthesis route of [ 51953-17-4 ]
  • Downstream synthetic route of [ 51953-17-4 ]

[ 51953-17-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 51953-17-4 ]
  • [ 4562-27-0 ]
Reference: [1] Journal of Molecular Structure, 1994, vol. 322, p. 113 - 130
  • 2
  • [ 51953-17-4 ]
  • [ 1450-86-8 ]
YieldReaction ConditionsOperation in experiment
36% With diphosphorus pentasulfide In pyridine; water Step a
Preparation of 4-mercaptopyrimidine
4-Hydroxypyrimidine (1g) and phosphorus pentasulphide (2.32g) were stirred together in 15ml of pyridine and heated to reflux.
After 3 hours at reflux the reaction mixture was allowed to cool, then 30 ml of water was added and the reaction mixture concentrated under reduced pressure.
The concentrated mixture was extracted with ethyl acetate (3*30ml) and the combined organic extracts were washed with water, dried over anhydrous MgSO4, filtered and the solvent evaporated under reduced pressure to yield a yellow solid (0.42 g, 36percent).
The product of this reaction was used in the next preparative step without further purification.
Reference: [1] Patent: US5250536, 1993, A,
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