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[ CAS No. 84476-99-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 84476-99-3
Chemical Structure| 84476-99-3
Structure of 84476-99-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 84476-99-3 ]

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Product Details of [ 84476-99-3 ]

CAS No. :84476-99-3 MDL No. :MFCD04114191
Formula : C5H3F2N Boiling Point : No data available
Linear Structure Formula :- InChI Key :XFAMUOYNXFXQTC-UHFFFAOYSA-N
M.W : 115.08 Pubchem ID :2762871
Synonyms :

Calculated chemistry of [ 84476-99-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 24.15
TPSA : 12.89 ?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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 2.29
Consensus Log Po/w : 1.74

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.98
Solubility : 1.19 mg/ml ; 0.0104 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 6.26 mg/ml ; 0.0544 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.53
Solubility : 0.342 mg/ml ; 0.00297 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 84476-99-3 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 84476-99-3 ]

* 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 [ 84476-99-3 ]

[ 84476-99-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 124-41-4 ]
  • [ 84476-99-3 ]
  • [ 18677-48-0 ]
YieldReaction ConditionsOperation in experiment
91% With methanol; at 135℃; for 0.25h;microwave; To a vial charged with 2,5-difluoropyridine (127 mg, 1.1 mmol) was added a 25% solution of sodium methoxide in methanol (2 mL). Upon completion of addition, the reaction mixture was heated at 135 0C under microwave conditions for 15 min. At the conclusion of this period, the reaction mixture was diluted with brine (5 mL) and extracted with EtOAc (3 x 5 mL). The combined extracts were dried over Na2SO4 and filtered. The volatiles were removed under reduced pressure to provide a residue. The residue was subjected to chromatography on silica gel eluting with 0 to 60% EtOAc/hexanes to provide Intermediate 23 as a yellow oil (139 mg, 91%). 1H NMR (400 MHz, CDCl3) delta ppm 3.80 (s, 6 H), 6.87 (t, J-2.20 Hz, 1 H), 7.78 (d, J=2.20 Hz, 2 H).
  • 2
  • [ 76469-41-5 ]
  • [ 84476-99-3 ]
  • [ 71902-33-5 ]
  • 3
  • [ 2875-18-5 ]
  • [ 84476-99-3 ]
  • [ 71902-33-5 ]
  • 5
  • [ 4522-35-4 ]
  • [ 84476-99-3 ]
  • C8H5FIN3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In N,N-dimethyl-formamide; at 80 - 90℃; for 6h; To a solution of 180 (100.00mg, 515.54 umol) and 83 (71.19mg, 618.65umol) in DMF (3mL) was added solid C52CO3 (251.96mg, 773.3lumol) in one charge at room temperature. It was stilTed at 8090C for 6 hours. After cooling, water (i0mL) was added into the mixture with stirring at ice bath siowly. Gradually, solid was formed. It was filtrated. The residue was theproduct 198 (70.00 mg, cnde) which was used for next step directly.LCMS: m/z, 290.0 (M+H)t?HNMR (400 MFIz, CDCI3): 6.62 (d, .1=2.8 Hz, I H), 7.53-7.58 (in, I H), 7.97.00 (in, 1 H), 8.24 (d, J2.4 Hz, I H?), 8.31 (d, J=2.4 Hz, 1 H).
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