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[ CAS No. 22282-75-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 22282-75-3
Chemical Structure| 22282-75-3
Chemical Structure| 22282-75-3
Structure of 22282-75-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22282-75-3 ]

CAS No. :22282-75-3 MDL No. :MFCD03092927
Formula : C5H3FIN Boiling Point : -
Linear Structure Formula :- InChI Key :MSLUTDVOKZOXTA-UHFFFAOYSA-N
M.W : 222.99 Pubchem ID :10998636
Synonyms :

Calculated chemistry of [ 22282-75-3 ]

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 : 0.0
Molar Refractivity : 36.91
TPSA : 12.89 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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.365 mg/ml ; 0.00164 mol/l
Class : Soluble
Log S (Ali) : -1.48
Solubility : 7.35 mg/ml ; 0.0329 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.26
Solubility : 0.122 mg/ml ; 0.000548 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 22282-75-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 22282-75-3 ]

* 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.

  • Upstream synthesis route of [ 22282-75-3 ]
  • Downstream synthetic route of [ 22282-75-3 ]

[ 22282-75-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 372-47-4 ]
  • [ 22282-75-3 ]
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 36, p. 6697 - 6701
[2] Tetrahedron Letters, 1980, vol. 21, # 43, p. 4137 - 4140
[3] Heterocycles, 1993, vol. 35, # 1, p. 151 - 169
[4] Tetrahedron, 1993, vol. 49, # 1, p. 49 - 64
[5] Heterocycles, 1996, vol. 43, # 8, p. 1641 - 1652
[6] Patent: US6440972, 2002, B1,
  • 2
  • [ 372-47-4 ]
  • [ 22282-75-3 ]
Reference: [1] Tetrahedron, 2016, vol. 72, # 17, p. 2196 - 2205
  • 3
  • [ 372-47-4 ]
  • [ 22282-75-3 ]
  • [ 146141-04-0 ]
Reference: [1] Tetrahedron, 2016, vol. 72, # 17, p. 2196 - 2205
  • 4
  • [ 372-47-4 ]
  • [ 22282-75-3 ]
  • [ 146141-04-0 ]
Reference: [1] Tetrahedron, 2016, vol. 72, # 17, p. 2196 - 2205
  • 5
  • [ 22282-75-3 ]
  • [ 146141-04-0 ]
Reference: [1] Journal of Organic Chemistry, 1993, vol. 58, # 27, p. 7832 - 7838
[2] Tetrahedron, 1993, vol. 49, # 1, p. 49 - 64
  • 6
  • [ 372-47-4 ]
  • [ 22282-75-3 ]
  • [ 146141-04-0 ]
Reference: [1] Tetrahedron, 2016, vol. 72, # 17, p. 2196 - 2205
  • 7
  • [ 372-47-4 ]
  • [ 22282-75-3 ]
  • [ 146141-04-0 ]
Reference: [1] Tetrahedron, 2016, vol. 72, # 17, p. 2196 - 2205
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