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[ CAS No. 2247-88-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2247-88-3
Chemical Structure| 2247-88-3
Structure of 2247-88-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2247-88-3 ]

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Product Citations

Product Details of [ 2247-88-3 ]

CAS No. :2247-88-3 MDL No. :MFCD00234072
Formula : C5H5FN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UFIKBUVVVGSMGW-UHFFFAOYSA-N
M.W : 112.11 Pubchem ID :817122
Synonyms :

Calculated chemistry of [ 2247-88-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.6
TPSA : 38.91 ?2

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) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : 0.27
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 1.15
Consensus Log Po/w : 0.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.26
Solubility : 6.16 mg/ml ; 0.0549 mol/l
Class : Very soluble
Log S (Ali) : -0.65
Solubility : 25.2 mg/ml ; 0.225 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.89
Solubility : 1.46 mg/ml ; 0.013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 2247-88-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2247-88-3 ]

* 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 [ 2247-88-3 ]

[ 2247-88-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 769-54-0 ]
  • [ 2247-88-3 ]
YieldReaction ConditionsOperation in experiment
With palladium 10% on activated carbon; hydrogen; In methanol; at 25℃; under 760.051 Torr; Example 4 (0055) Catalytic hydrogenation of 3-fluoro-4-nitropyridine N-oxide (9): 0.1 mg of 3-fluoro-4-aminopyridine N-oxide (9) was dissolved in 4 mL of MeOH in a 50 mL round bottom flask containing a stir bar. While stirring, 3-4 mg of 10percent Pd/C (dry basis) was added and the flask sealed with a rubber septum. The vial was evacuated and backfilled with hydrogen gas from a balloon and the mixture was allowed to react for 10 min. After 10 min, the suspension was passed through a 0.4 m PTFE filter and analyzed by HPLC (conditions C). Reference retention times: 3-fluoro-4-aminopyridine N-oxide (9)=5.80 min, 3-fluoro-4-aminopyridine (10)=7.05 min. Retention time for the product matched within 0.05 min the reference standard. Identity of the product was confirmed by HR-MS (m/z M+ exp.: 112.0416, calc: 112.0437). Product amount was calculated from the area under the curve of the HPLC UV2 trace using a calibration curve.
  • 2
  • [ 96568-05-7 ]
  • [ 2247-88-3 ]
  • [ 164151-29-5 ]
  • 3
  • [ 2247-88-3 ]
  • [ 101799-75-1 ]
  • [ 164151-35-3 ]
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