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[ CAS No. 99498-65-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 99498-65-4
Chemical Structure| 99498-65-4
Chemical Structure| 99498-65-4
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Product Details of [ 99498-65-4 ]

CAS No. :99498-65-4 MDL No. :MFCD03094197
Formula : C10H7F3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :AKPVEJBNHMWPEC-UHFFFAOYSA-N
M.W : 212.17 Pubchem ID :2776449
Synonyms :

Calculated chemistry of [ 99498-65-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.57
TPSA : 17.82 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) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 2.81
Log Po/w (WLOGP) : 4.04
Log Po/w (MLOGP) : 2.74
Log Po/w (SILICOS-IT) : 2.46
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.34
Solubility : 0.0978 mg/ml ; 0.000461 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.306 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.82
Solubility : 0.0321 mg/ml ; 0.000151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 99498-65-4 ]

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

Application In Synthesis of [ 99498-65-4 ]

* 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 [ 99498-65-4 ]
  • Downstream synthetic route of [ 99498-65-4 ]

[ 99498-65-4 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 98-80-6 ]
  • [ 99498-65-4 ]
YieldReaction ConditionsOperation in experiment
38% With oxygen; copper diacetate In methanol at 80℃; for 20 h; Sealed tube General procedure: To a Schlenk-type sealed-tube (with a Teflon high pressure valve and side arm) equipped with a stir bar, was treated with 1a (207 mg, 1.5 mmol), 2a (61 mg, 0.5 mmol), Cu(OAc)2 (0.05 mmol, 10 mol percent) and MeOH (4 mL). The tube was then evacuated and back-filled with O2 (3 times, balloon). The cap was sealed. The reaction mixture was then heated in a preheated oil-bath at 80 °C for 20 h. After cooled to room temperature, the reaction mixture was quenched with 10 mL H2O and then extracted with DCM (4 * 10 mL). The combined organic layers were washed with water and brine, and dried over anhydrous Na2SO4. The solution was filtered and concentrated under reduced pressure. The subject crude product was purified on silica gel column chromatography (hexanes/ethyl acetate = 10:1). The pure product was obtained as colorless oil.
Reference: [1] Tetrahedron Letters, 2016, vol. 57, # 32, p. 3604 - 3607
  • 2
  • [ 591-50-4 ]
  • [ 20154-03-4 ]
  • [ 99498-65-4 ]
Reference: [1] European Journal of Organic Chemistry, 2004, # 4, p. 695 - 709
[2] Organic and Biomolecular Chemistry, 2009, vol. 7, # 10, p. 2155 - 2161
  • 3
  • [ 108-86-1 ]
  • [ 20154-03-4 ]
  • [ 99498-65-4 ]
Reference: [1] European Journal of Organic Chemistry, 2004, # 4, p. 695 - 709
  • 4
  • [ 20154-03-4 ]
  • [ 62-53-3 ]
  • [ 99498-65-4 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 45, p. 14619 - 14623
  • 5
  • [ 81963-44-2 ]
  • [ 121-46-0 ]
  • [ 99498-65-4 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1986, vol. 59, p. 3901 - 3904
  • 6
  • [ 1446819-83-5 ]
  • [ 99498-65-4 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 31, p. 4076 - 4079
  • 7
  • [ 81963-44-2 ]
  • [ 81963-42-0 ]
  • [ 99498-65-4 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1985, vol. 58, # 6, p. 1841 - 1842
  • 8
  • [ 59938-06-6 ]
  • [ 103-03-7 ]
  • [ 99498-65-4 ]
  • [ 333363-79-4 ]
Reference: [1] Tetrahedron Letters, 2012, vol. 53, # 41, p. 5488 - 5491
  • 9
  • [ 59938-06-6 ]
  • [ 100-63-0 ]
  • [ 99498-65-4 ]
  • [ 333363-79-4 ]
Reference: [1] Catalysis Letters, 2011, vol. 141, # 8, p. 1130 - 1135
[2] Tetrahedron Letters, 2013, vol. 54, # 31, p. 4076 - 4079
  • 10
  • [ 622-73-1 ]
  • [ 99498-65-4 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 31, p. 4076 - 4079
  • 11
  • [ 149833-51-2 ]
  • [ 99498-65-4 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 31, p. 4076 - 4079
  • 12
  • [ 588-64-7 ]
  • [ 99498-65-4 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 31, p. 4076 - 4079
  • 13
  • [ 614-65-3 ]
  • [ 99498-65-4 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 31, p. 4076 - 4079
  • 14
  • [ 81963-44-2 ]
  • [ 121-44-8 ]
  • [ 81963-42-0 ]
  • [ 99498-65-4 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1985, vol. 58, # 6, p. 1841 - 1842
  • 15
  • [ 59938-06-6 ]
  • [ 100-63-0 ]
  • [ 99498-65-4 ]
  • [ 333363-79-4 ]
Reference: [1] Journal of the Brazilian Chemical Society, 2010, vol. 21, # 6, p. 1037 - 1044
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