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[ CAS No. 1803821-90-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1803821-90-0
Chemical Structure| 1803821-90-0
Chemical Structure| 1803821-90-0
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Quality Control of [ 1803821-90-0 ]

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Product Details of [ 1803821-90-0 ]

CAS No. :1803821-90-0 MDL No. :MFCD28798350
Formula : C8H8FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NVJYTGPBZODHPT-UHFFFAOYSA-N
M.W : 169.15 Pubchem ID :122237040
Synonyms :

Calculated chemistry of [ 1803821-90-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.44
TPSA : 39.19 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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 1.17
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 2.31 mg/ml ; 0.0137 mol/l
Class : Very soluble
Log S (Ali) : -1.59
Solubility : 4.36 mg/ml ; 0.0258 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.293 mg/ml ; 0.00173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 1803821-90-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1803821-90-0 ]

* 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 [ 1803821-90-0 ]

[ 1803821-90-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1214325-21-9 ]
  • [ 544-97-8 ]
  • [ 1803821-90-0 ]
YieldReaction ConditionsOperation in experiment
69% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In 1,4-dioxane at 50℃; for 3h; Inert atmosphere; 6.3 Step 3: Preparation of methyl 3-fluoro-5-methylisonicotinate Zn(CH3)2 (225 mL, 0.22 mol, 1.5 equiv) was added into a mixture of 3-bromo-5- fluoroisonicotinate (35 g, 0.15 mol, 1 equiv), dioxane (1 L), and Pd(dppf)Cl2 (11 g, 15 mmol, 0.1 equiv) at room temperature under nitrogen. The resulting solution was stirred for 3 h at 50 °C. The reaction was then quenched by the addition of methanol. The solids were filtered out. The resulting mixture was concentrated under vacuum. The residue was dissolved in ethyl acetate, washed with brine, dried over anhydrous sodium sulfate and concentrated under vacuum. The residue was purified by silica column chromatography to give the product (17 g, 69%).
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