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[ CAS No. 219873-06-0 ] {[proInfo.proName]}

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Chemical Structure| 219873-06-0
Chemical Structure| 219873-06-0
Structure of 219873-06-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 219873-06-0 ]

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Product Details of [ 219873-06-0 ]

CAS No. :219873-06-0 MDL No. :MFCD09037779
Formula : C8H6FNO Boiling Point : -
Linear Structure Formula :- InChI Key :YGAURRAHPYQHDC-UHFFFAOYSA-N
M.W : 151.14 Pubchem ID :11480543
Synonyms :

Calculated chemistry of [ 219873-06-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.24
TPSA : 44.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 2.06
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.66
Solubility : 3.33 mg/ml ; 0.0221 mol/l
Class : Very soluble
Log S (Ali) : -1.37
Solubility : 6.48 mg/ml ; 0.0429 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.403 mg/ml ; 0.00267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 219873-06-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 219873-06-0 ]

* 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 [ 219873-06-0 ]

[ 219873-06-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 219873-06-0 ]
  • [ 850142-73-3 ]
  • 4-(((6-bromo-3-methoxypyridin-2-yl)oxy)methyl)-3-fluorobenzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In acetonitrile; at 60℃; for 16h; To a solution of <strong>[850142-73-3]6-bromo-2-fluoro-3-methoxypyridine</strong> (400 mg, 1.94 mmol) and 3-fluoro- 4-(hydroxymethyl)benzonitrile (302 mg, 2.00 mmol) in acetonitrile (5 mL) was added cesium carbonate (1.27 g, 3.88 mmol). The mixture was heated at 60 C overnight. The cooled mixture was partitioned between water and ethyl acetate. The aqueous layer was extracted with two additional portions of ethyl acetate. The combined organic layers were dried over sodium sulfate, isolated by vacuum filtration, concentrated in vacuo, and purified by silica gel column chromatography (eluent: Hexanes/EtOAc) to provide the desired product, I-147. ES/MS: 337.0, 339.0 (M+H+)
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