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[ CAS No. 89943-13-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 89943-13-5
Chemical Structure| 89943-13-5
Chemical Structure| 89943-13-5
Structure of 89943-13-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89943-13-5 ]

CAS No. :89943-13-5 MDL No. :MFCD16877218
Formula : C7H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :QNDMDMFWRZOZEB-UHFFFAOYSA-N
M.W : 138.17 Pubchem ID :21387881
Synonyms :

Calculated chemistry of [ 89943-13-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.94
TPSA : 48.14 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 0.51
Log Po/w (WLOGP) : 1.07
Log Po/w (MLOGP) : -0.13
Log Po/w (SILICOS-IT) : 0.93
Consensus Log Po/w : 0.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.33
Solubility : 6.46 mg/ml ; 0.0468 mol/l
Class : Very soluble
Log S (Ali) : -1.09
Solubility : 11.2 mg/ml ; 0.081 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.17
Solubility : 0.936 mg/ml ; 0.00678 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 89943-13-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 89943-13-5 ]

* 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.

  • Downstream synthetic route of [ 89943-13-5 ]

[ 89943-13-5 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 89943-13-5 ]
  • [ 211105-11-2 ]
  • ethyl 2-(4-((3-ethoxypyridin-4-yl)carbamoyl)phenyl)-2-methylpropanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% 4- (1-ethoxy-2-methyl-1-oxopropan-2-yl) benzoic acid (580 mg, 2.45 mmol)Thionyl chloride (880 mg, 7.36 mmol),Toluene (6 mL) was reacted at 80 C. for 1 hour.The reaction solution was concentrated, and the concentrated residue was dissolved in tetrahydrofuran(3 mL). 3-Ethoxypyridin-4-amine (340 mg, 2.45 mmol),Diisopropylethylamine (640 mg,6.3 mmol), and the mixture was reacted at room temperature for 2 hours.Water was added and the mixture was extracted with ethyl acetate.The organic layer was washed with saturated brine, dried over anhydrous sodium sulfate. After removing anhydrous sodium sulfate by filtration,The solvent was distilled off under reduced pressure and the residue was purified by flash chromatography (eluent: n-heptane / ethyl acetate)To give the target product (660 mg, yield 75%).
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