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[ CAS No. 175135-63-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 175135-63-4
Chemical Structure| 175135-63-4
Chemical Structure| 175135-63-4
Structure of 175135-63-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 175135-63-4 ]

CAS No. :175135-63-4 MDL No. :MFCD00067802
Formula : C11H8F2N2O Boiling Point : -
Linear Structure Formula :- InChI Key :LCPVQAHEFVXVKT-UHFFFAOYSA-N
M.W : 222.19 Pubchem ID :2735906
Synonyms :

Calculated chemistry of [ 175135-63-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.07
TPSA : 48.14 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 3.58
Log Po/w (MLOGP) : 2.35
Log Po/w (SILICOS-IT) : 2.59
Consensus Log Po/w : 2.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.2 mg/ml ; 0.000901 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.295 mg/ml ; 0.00133 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.49
Solubility : 0.00721 mg/ml ; 0.0000324 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 175135-63-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 175135-63-4 ]

* 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 [ 175135-63-4 ]

[ 175135-63-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 5470-18-8 ]
  • [ 175135-63-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / acetone / 20 °C / Reflux 2: sodium dithionite; water / tetrahydrofuran / 2.5 h / 20 °C
  • 2
  • [ 175135-62-3 ]
  • [ 175135-63-4 ]
YieldReaction ConditionsOperation in experiment
80% With sodium dithionite; water In tetrahydrofuran at 20℃; for 2.5h;
37% With sodium sulfate In tetrahydrofuran; water at 20℃; for 2.5h; 4.6.2.9 2-(2,4-difluorophenoxy)pyridin-3-amine (4) Compound 4 was synthesized according to published conditions.63 2-(2,4-difluorophenoxy)-3-nitropyridine (150mg, 0.60mmol, 1eq) was dissolved in 4mL THF. A solution of sodium dithionite (Na2S2O4, 1.5g, 8.6mmol, 14.5eq) in 14.6mL H2O was added, and the mixture was allowed to stir at room temperature for 2.5h at which point TLC in 80:20 hexanes:EtOAc indicated completion. The reaction mixture was quenched with saturated NaHCO3 (10mL) and extracted with CH2Cl2 (3×15mL), dried with brine (30mL) and Na2SO4. Evaporation of solvent under reduced pressure gave pure product 4(as a white solid which was used without further purification (50mg, 37%; a repeat reaction on a larger scale gave 156mg, 30%): 1H NMR (400MHz, d6-DMSO): δ 7.40,7.29 (m, 2H), 7.12 (dd, J=4.70, 1.17, 1H), 7.11,6.82 (m, 2H), 8.20 (dd, J=7.82, 4.70, 1H), 5.29 (s, 1H).
  • 3
  • [ 175135-63-4 ]
  • [ 594-44-5 ]
  • [ 1340544-29-7 ]
YieldReaction ConditionsOperation in experiment
97% Stage #1: 2-(2,4-difluorophenoxy)pyridin-3-amine; Ethanesulfonyl chloride With pyridine at 20℃; Stage #2: With water; potassium hydroxide In 1,4-dioxane at 90℃; for 0.5h;
  • 4
  • [ 367-27-1 ]
  • [ 175135-63-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / acetone / 20 °C / Reflux 2: sodium dithionite; water / tetrahydrofuran / 2.5 h / 20 °C
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