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[ CAS No. 1207609-63-9 ] {[proInfo.proName]}

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Chemical Structure| 1207609-63-9
Chemical Structure| 1207609-63-9
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Product Details of [ 1207609-63-9 ]

CAS No. :1207609-63-9 MDL No. :MFCD11616887
Formula : C8H8FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IRIBDRWZEDUREH-UHFFFAOYSA-N
M.W : 169.15 Pubchem ID :46311380
Synonyms :

Calculated chemistry of [ 1207609-63-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.28
TPSA : 39.19 Ų

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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 1.02 mg/ml ; 0.00603 mol/l
Class : Soluble
Log S (Ali) : -2.28
Solubility : 0.88 mg/ml ; 0.00521 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.78
Solubility : 0.281 mg/ml ; 0.00166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 1207609-63-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1207609-63-9 ]

* 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 [ 1207609-63-9 ]

[ 1207609-63-9 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 2524-52-9 ]
  • [ 1207609-63-9 ]
YieldReaction ConditionsOperation in experiment
67% With silver(II) fluoride In acetonitrile at 20℃; for 1h;
YieldReaction ConditionsOperation in experiment
67% With silver(II) fluoride In acetonitrile at 0.25℃; for 1h; Sealed tube; Inert atmosphere; Glovebox; General Procedure for the Fluorination of Pyridines General procedure: j0073j To an oven-dried vial was added the pyridine substrate (0.50 mmol, 1.0 equiv) and MeCN (5.0 - 20.0 mL). While the solution was stirring rapidly, AgF2 (219 mg, 1.50 mmol, 3.00 equiv) was added at once. The vial was sealed with a Teflon-lined cap and stirred at room temperature for 1 hour. The reaction was poured into a seperatory funnel containing 20 mL of saturated aqueous NaHCO3 and extracted with 30 mL of Et20. The organic layer was washed once with 20 mL of brine, dried over Mg504, and concentrated. The fluoropyridine product was purified by silica gel chromatography.
  • 3
  • [ 30062-31-8 ]
  • [ 1207609-63-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: tetrahydrofuran; dichloromethane / 0 - 20 °C 2: tetrabutyl ammonium fluoride / N,N-dimethyl-formamide; tetrahydrofuran / 1 h / 90 °C
  • 4
  • [ 1803204-24-1 ]
  • [ 1207609-63-9 ]
YieldReaction ConditionsOperation in experiment
20 mg With tetrabutyl ammonium fluoride In tetrahydrofuran; N,N-dimethyl-formamide at 90℃; for 1h;
  • 5
  • [ 1207609-63-9 ]
  • [ 1953192-51-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 21 h / 55 °C 2: p-toluenesulfonyl chloride; triethylamine; dmap / dichloromethane / 20 °C
  • 6
  • [ 1207609-63-9 ]
  • [ CAS Unavailable ]
  • [ 1550149-29-5 ]
YieldReaction ConditionsOperation in experiment
2.36 g at 55℃; for 21h;
  • 7
  • [ 64-17-5 ]
  • [ 402-69-7 ]
  • ethyl 6-fluoropicolinate [ No CAS ]
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