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[ CAS No. 96225-80-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 96225-80-8
Chemical Structure| 96225-80-8
Chemical Structure| 96225-80-8
Structure of 96225-80-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 96225-80-8 ]

CAS No. :96225-80-8 MDL No. :MFCD09999228
Formula : C8H12N4O Boiling Point : -
Linear Structure Formula :- InChI Key :XQOJWZMBGGYWCA-UHFFFAOYSA-N
M.W : 180.21 Pubchem ID :13394190
Synonyms :

Calculated chemistry of [ 96225-80-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.16
TPSA : 64.27 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) : -7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : -0.06
Log Po/w (WLOGP) : -0.48
Log Po/w (MLOGP) : -0.26
Log Po/w (SILICOS-IT) : 0.23
Consensus Log Po/w : 0.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.2
Solubility : 11.5 mg/ml ; 0.0638 mol/l
Class : Very soluble
Log S (Ali) : -0.84
Solubility : 26.1 mg/ml ; 0.145 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.48
Solubility : 5.99 mg/ml ; 0.0333 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 96225-80-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 96225-80-8 ]

* 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 [ 96225-80-8 ]
  • Downstream synthetic route of [ 96225-80-8 ]

[ 96225-80-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 110-91-8 ]
  • [ 5305-59-9 ]
  • [ 96225-80-8 ]
YieldReaction ConditionsOperation in experiment
44% With caesium carbonate In N,N-dimethyl-formamide at 100℃; for 12 h; The 400mg4-amino-6-chloro-pyrimidine, 1.51g (1.5equiv) adding cesium carbonate flask, 10mLN, N '-dimethyl formamide as a solvent, adding 405 μ L (1.5equiv) morpholine, heating to 100 °C, reaction 12h. Adding proper amount of water, extraction with ethyl acetate, saturated salt water washing, drying by anhydrous sodium sulfate, filter, evaporate solvents under reduced pressure, the residue is purified by silica gel column chromatography separation, methanol/dichloromethane = 1/50 elution, to get the yellow solid 245 mg, yield 44percent.
Reference: [1] Journal of Medicinal Chemistry, 2016, vol. 59, # 18, p. 8326 - 8344
[2] Patent: CN105418592, 2016, A, . Location in patent: Paragraph 0097; 0098; 0099; 0100; 0101
[3] Journal of the American Chemical Society, 1958, vol. 80, p. 2182,2184
[4] Patent: US4503050, 1985, A,
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