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[ CAS No. 878419-78-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 878419-78-4
Chemical Structure| 878419-78-4
Structure of 878419-78-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 878419-78-4 ]

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Product Details of [ 878419-78-4 ]

CAS No. :878419-78-4 MDL No. :MFCD07188899
Formula : C14H10F3N5O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XRVMPTWWKLKLPB-UHFFFAOYSA-N
M.W : 337.26 Pubchem ID :3164070
Synonyms :

Calculated chemistry of [ 878419-78-4 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.21
Num. rotatable bonds : 2
Num. H-bond acceptors : 8.0
Num. H-bond donors : 0.0
Molar Refractivity : 78.82
TPSA : 82.67 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.47
Solubility : 0.114 mg/ml ; 0.000339 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.2 mg/ml ; 0.000592 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.52
Solubility : 0.0101 mg/ml ; 0.0000301 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.8

Safety of [ 878419-78-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 878419-78-4 ]

* 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 [ 878419-78-4 ]

[ 878419-78-4 ] Synthesis Path-Downstream   1~3

  • 2
  • [ 4318-56-3 ]
  • [ 878419-78-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: ethanol / 0.17 h / 100 °C / Microwave irradiation 2.1: ethanol / 0.17 h / 50 °C / Microwave irradiation 3.1: acetic acid; sodium nitrite / water / 18 h / 20 °C 3.2: 1 h / 50 °C
  • 3
  • [ 1448806-21-0 ]
  • [ 878419-78-4 ]
YieldReaction ConditionsOperation in experiment
5% Stage #1: 3-methyl-6-[methyl-[(E)-[4-(trifluoromethyl)phenyl]methyleneamino]amino]-1H-pyrimidine-2,4-dione With acetic acid; sodium nitrite In water at 20℃; for 18h; Stage #2: With diothiothreitol In ethanol; water at 50℃; for 1h;
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