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[ CAS No. 103962-05-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 103962-05-6
Chemical Structure| 103962-05-6
Chemical Structure| 103962-05-6
Structure of 103962-05-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 103962-05-6 ]

CAS No. :103962-05-6 MDL No. :MFCD00042411
Formula : C7H4F3IO Boiling Point : -
Linear Structure Formula :- InChI Key :RTUDBROGOZBBIC-UHFFFAOYSA-N
M.W :288.01 Pubchem ID :2777294
Synonyms :

Calculated chemistry of [ 103962-05-6 ]

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 : 45.84
TPSA : 9.23 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) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 3.75
Log Po/w (WLOGP) : 4.45
Log Po/w (MLOGP) : 3.17
Log Po/w (SILICOS-IT) : 3.35
Consensus Log Po/w : 3.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.23
Solubility : 0.0171 mg/ml ; 0.0000594 mol/l
Class : Moderately soluble
Log S (Ali) : -3.64
Solubility : 0.0665 mg/ml ; 0.000231 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.97
Solubility : 0.031 mg/ml ; 0.000108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.24

Safety of [ 103962-05-6 ]

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

Application In Synthesis of [ 103962-05-6 ]

* 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 [ 103962-05-6 ]
  • Downstream synthetic route of [ 103962-05-6 ]

[ 103962-05-6 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 103962-05-6 ]
  • [ 332-25-2 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 26, p. 3164 - 3167
  • 2
  • [ 103962-08-9 ]
  • [ 75-07-0 ]
  • [ 103962-05-6 ]
  • [ 85013-98-5 ]
Reference: [1] Patent: US4925863, 1990, A,
[2] Patent: EP174769, 1991, B1,
  • 3
  • [ 461-82-5 ]
  • [ 103962-05-6 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 55, p. 14622 - 14626
[2] Chinese Chemical Letters, 2015, vol. 26, # 10, p. 1307 - 1310
[3] Organic Letters, 2018, vol. 20, # 17, p. 5167 - 5171
  • 4
  • [ 407-14-7 ]
  • [ 103962-05-6 ]
Reference: [1] European Journal of Organic Chemistry, 2001, # 4, p. 691 - 695
  • 5
  • [ 288-88-0 ]
  • [ 461-82-5 ]
  • [ 103962-05-6 ]
Reference: [1] Patent: US4925863, 1990, A,
  • 6
  • [ 103962-04-5 ]
  • [ 461-82-5 ]
  • [ 103962-05-6 ]
Reference: [1] Patent: EP174769, 1991, B1,
  • 7
  • [ 591-50-4 ]
  • [ 103962-05-6 ]
  • [ 175278-00-9 ]
  • [ 198206-33-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6
  • 8
  • [ 103962-05-6 ]
  • [ 160542-02-9 ]
Reference: [1] Patent: WO2008/133867, 2008, A1,
  • 9
  • [ 591-50-4 ]
  • [ 103962-05-6 ]
  • [ 175278-00-9 ]
  • [ 198206-33-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6
  • 10
  • [ 591-50-4 ]
  • [ 103962-05-6 ]
  • [ 175278-00-9 ]
  • [ 198206-33-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6
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