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[ CAS No. 186435-66-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 186435-66-5
Chemical Structure| 186435-66-5
Chemical Structure| 186435-66-5
Structure of 186435-66-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 186435-66-5 ]

CAS No. :186435-66-5 MDL No. :MFCD00068842
Formula : C5H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YRLXSZNYIJKRDL-UHFFFAOYSA-N
M.W : 141.13 Pubchem ID :135404214
Synonyms :

Calculated chemistry of [ 186435-66-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 34.95
TPSA : 81.26 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) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 0.14
Log Po/w (WLOGP) : -0.22
Log Po/w (MLOGP) : -1.05
Log Po/w (SILICOS-IT) : -0.26
Consensus Log Po/w : -0.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.18
Solubility : 9.3 mg/ml ; 0.0659 mol/l
Class : Very soluble
Log S (Ali) : -1.4
Solubility : 5.58 mg/ml ; 0.0395 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.82
Solubility : 21.4 mg/ml ; 0.151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 186435-66-5 ]

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

Application In Synthesis of [ 186435-66-5 ]

* 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 [ 186435-66-5 ]
  • Downstream synthetic route of [ 186435-66-5 ]

[ 186435-66-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 52328-05-9 ]
  • [ 105-56-6 ]
  • [ 186435-66-5 ]
YieldReaction ConditionsOperation in experiment
80% With sodium In methanol; water Synthesis of 6-amino-2-methoxy-4-pyrimidone, Compound a
The protocol for synthesizing compound a in the above schematic diagram was that basically as described by W. Pfleiderer (Chem. Ber., 90: 2272 (1957)).
Sodium (15 g, 652 mmol) was dissolved, in small portions, in 200 ml methanol. O-Methylisourea hemisulfate (30.6 g, 248 mmol) and ethyl cyanoacetate (30 g, 265 mmol) were added to the solution.
The mixture was stirred at reflux for 4.5 hours (h).
The mixture was filtered, and the solid was washed carefully with methanol.
The combined filtrates were evaporated to dryness, and the white solid residue was dissolved in 300 ml of hot water.
After neutralization with acetic acid to pH 7, the solid was filtered, washed with water, and dried to give 28 g (80percent) of product as a white solid.
Reference: [1] Patent: US2003/181719, 2003, A1,
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