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[ CAS No. 884494-84-2 ] {[proInfo.proName]}

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Chemical Structure| 884494-84-2
Chemical Structure| 884494-84-2
Structure of 884494-84-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 884494-84-2 ]

CAS No. :884494-84-2 MDL No. :MFCD04972401
Formula : C7H5FINO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SEKGCCUEERLGFN-UHFFFAOYSA-N
M.W : 281.02 Pubchem ID :44754791
Synonyms :

Calculated chemistry of [ 884494-84-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.19
TPSA : 39.19 ?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 : No
Log Kp (skin permeation) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 2.03
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.317 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (Ali) : -2.23
Solubility : 1.65 mg/ml ; 0.00587 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.132 mg/ml ; 0.00047 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.94

Safety of [ 884494-84-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 884494-84-2 ]

* 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 [ 884494-84-2 ]

[ 884494-84-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 884494-84-2 ]
  • [ 2040-90-6 ]
  • methyl 2-(2-chloro-6-fluorophenoxy)-4-iodonicotinate [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.11 g With sodium hydride; In N,N-dimethyl-formamide; mineral oil; at 90℃;Inert atmosphere; To a solution of methyl 2-fluoro-4-iodonicotinate (0.52 g) obtained in Reference Example 40 and <strong>[2040-90-6]2-chloro-6-fluorophenol</strong> (0.82 g) in DMF (5 mL) was added 60percent sodium hydride (0.30 g) at 0°C, and the mixture was stirred under an argon atmosphere at 90°C overnight. The reaction solution was diluted with water and ethyl acetate, and the organic layer was separated, washed with saturated brine, dried over anhydrous sodium sulfate, and concentrated. The residue was purified by NH silica gel chromatography (hexane-ethyl acetate) to give the title compound (0.11 g). MS: [M+H]+ 407.9
  • 2
  • [ 31181-79-0 ]
  • [ 884494-84-2 ]
  • methyl 2-((3-fluoropyridin-2-yl)methoxy)-4-iodonicotinate [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.87 g With sodium hydride; In tetrahydrofuran; mineral oil; at 0℃; for 1h; To a solution of methyl 2-fluoro-4-iodonicotinate (0.70 g) obtained in Reference Example 40 and <strong>[31181-79-0](3-fluoropyridin-2-yl)methanol</strong> (0.48 g) in THF (7 mL) was added 60percent sodium hydride (0.20 g) at 0°C, and the mixture was stirred at the same temperature for 1 hr. To the reaction solution was added water at 0°C, and the mixture was diluted with ethyl acetate. The organic layer was separated, washed with saturated brine, dried over anhydrous sodium sulfate, and concentrated. The residue was purified by silica gel chromatography (hexane-ethyl acetate) to give the title compound (0.87 g). MS: [M+H]+ 389.0 1H NMR (300 MHz, CDCl3) delta 3.89 (3H, s), 5.59 (2H, d, J = 1.9 Hz), 7.24-7.32 (1H, m), 7.35 (1H, d, J = 5.5 Hz), 7.37-7.45 (1H, m), 7.81 (1H, d, J = 5.5 Hz), 8.40 (1H, dt, J = 4.7, 1.3 Hz).
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