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[ CAS No. 129946-88-9 ] {[proInfo.proName]}

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Chemical Structure| 129946-88-9
Chemical Structure| 129946-88-9
Structure of 129946-88-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 129946-88-9 ]

CAS No. :129946-88-9 MDL No. :MFCD00236132
Formula : C14H8F6O3S2 Boiling Point : -
Linear Structure Formula :- InChI Key :QXXHXTRTGZBOGD-UHFFFAOYSA-M
M.W : 402.33 Pubchem ID :2777507
Synonyms :

Calculated chemistry of [ 129946-88-9 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 9.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.63
TPSA : 90.88 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 5.83
Log Po/w (WLOGP) : 7.88
Log Po/w (MLOGP) : 3.89
Log Po/w (SILICOS-IT) : 3.28
Consensus Log Po/w : 4.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.23
Solubility : 0.000237 mg/ml ; 0.000000588 mol/l
Class : Poorly soluble
Log S (Ali) : -7.51
Solubility : 0.0000124 mg/ml ; 0.0000000309 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.91
Solubility : 0.000493 mg/ml ; 0.00000122 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.2

Safety of [ 129946-88-9 ]

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 [ 129946-88-9 ]

* 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 [ 129946-88-9 ]
  • Downstream synthetic route of [ 129946-88-9 ]

[ 129946-88-9 ] Synthesis Path-Upstream   1~20

  • 1
  • [ 109-04-6 ]
  • [ 129946-88-9 ]
  • [ 368-48-9 ]
YieldReaction ConditionsOperation in experiment
96% With copper In N,N-dimethyl-formamide at 0 - 80℃; for 4 h; Inert atmosphere 2-bromopyridine (1.58 g, 0.01 mol) was added to a 100 ml three-necked flask under N2 protection.25 ml of DMF, Cu powder (1.92 g, 0.03 mol), stirring was started, and the ice water bath was cooled to 0-5 °C. add Umemoto reagent (8.76g, 0.02mol).After stirring for 1 h in an ice water bath, the mixture was further heated to 80 ° C for 3 h.The reaction solution was subjected to 19F NMR analysis using OTf as an internal standard, and the yield was 96percent.
Reference: [1] Patent: CN108239021, 2018, A, . Location in patent: Paragraph 0060-0062
  • 2
  • [ 89466-08-0 ]
  • [ 129946-88-9 ]
  • [ 444-30-4 ]
Reference: [1] Chemical Communications, 2011, vol. 47, # 14, p. 4300 - 4302
  • 3
  • [ 129946-88-9 ]
  • [ 1801-10-1 ]
Reference: [1] Chemical Communications, 2011, vol. 47, # 14, p. 4300 - 4302
  • 4
  • [ 1493-13-6 ]
  • [ 129922-51-6 ]
  • [ 129946-88-9 ]
Reference: [1] Journal of the American Chemical Society, 1993, vol. 115, # 6, p. 2156 - 2164
  • 5
  • [ 129922-51-6 ]
  • [ 129946-88-9 ]
Reference: [1] Journal of Fluorine Chemistry, 1999, vol. 98, # 1, p. 75 - 81
[2] Journal of Fluorine Chemistry, 1998, vol. 92, # 2, p. 181 - 187
[3] Journal of the American Chemical Society, 1993, vol. 115, # 6, p. 2156 - 2164
[4] Journal of the American Chemical Society, 1993, vol. 115, # 6, p. 2156 - 2164
[5] Tetrahedron Letters, 1990, vol. 31, # 25, p. 3579 - 3582
  • 6
  • [ 2688-96-2 ]
  • [ 129946-88-9 ]
Reference: [1] Journal of Fluorine Chemistry, 1999, vol. 98, # 1, p. 75 - 81
[2] Journal of Fluorine Chemistry, 1999, vol. 98, # 1, p. 75 - 81
[3] Journal of Fluorine Chemistry, 1999, vol. 98, # 1, p. 75 - 81
[4] Journal of Fluorine Chemistry, 1998, vol. 92, # 2, p. 181 - 187
[5] Journal of Fluorine Chemistry, 1998, vol. 92, # 2, p. 181 - 187
[6] Journal of Fluorine Chemistry, 1998, vol. 92, # 2, p. 181 - 187
[7] Journal of the American Chemical Society, 1993, vol. 115, # 6, p. 2156 - 2164
[8] Journal of the American Chemical Society, 1993, vol. 115, # 6, p. 2156 - 2164
[9] Journal of the American Chemical Society, 1993, vol. 115, # 6, p. 2156 - 2164
  • 7
  • [ 358-23-6 ]
  • [ 129922-49-2 ]
  • [ 129946-88-9 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 25, p. 3579 - 3582
[2] Journal of the American Chemical Society, 1993, vol. 115, # 6, p. 2156 - 2164
  • 8
  • [ 2926-30-9 ]
  • [ 129946-88-9 ]
Reference: [1] Journal of Fluorine Chemistry, 1998, vol. 92, # 2, p. 181 - 187
[2] Journal of Fluorine Chemistry, 1999, vol. 98, # 1, p. 75 - 81
  • 9
  • [ 1493-13-6 ]
  • [ 147531-08-6 ]
  • [ 129946-88-9 ]
Reference: [1] Journal of the American Chemical Society, 1993, vol. 115, # 6, p. 2156 - 2164
  • 10
  • [ 10345-41-2 ]
  • [ 129946-88-9 ]
Reference: [1] Journal of Fluorine Chemistry, 1999, vol. 98, # 1, p. 75 - 81
[2] Journal of Fluorine Chemistry, 1999, vol. 98, # 1, p. 75 - 81
[3] Journal of Fluorine Chemistry, 1999, vol. 98, # 1, p. 75 - 81
[4] Journal of Fluorine Chemistry, 1998, vol. 92, # 2, p. 181 - 187
[5] Journal of Fluorine Chemistry, 1998, vol. 92, # 2, p. 181 - 187
[6] Journal of Fluorine Chemistry, 1998, vol. 92, # 2, p. 181 - 187
  • 11
  • [ 16241-17-1 ]
  • [ 129946-88-9 ]
Reference: [1] Journal of Fluorine Chemistry, 1999, vol. 98, # 1, p. 75 - 81
[2] Journal of Fluorine Chemistry, 1999, vol. 98, # 1, p. 75 - 81
[3] Journal of Fluorine Chemistry, 1999, vol. 98, # 1, p. 75 - 81
[4] Journal of Fluorine Chemistry, 1998, vol. 92, # 2, p. 181 - 187
[5] Journal of Fluorine Chemistry, 1998, vol. 92, # 2, p. 181 - 187
[6] Journal of Fluorine Chemistry, 1998, vol. 92, # 2, p. 181 - 187
  • 12
  • [ 132-27-4 ]
  • [ 129946-88-9 ]
Reference: [1] Journal of Fluorine Chemistry, 1999, vol. 98, # 1, p. 75 - 81
[2] Journal of Fluorine Chemistry, 1999, vol. 98, # 1, p. 75 - 81
[3] Journal of Fluorine Chemistry, 1999, vol. 98, # 1, p. 75 - 81
[4] Journal of Fluorine Chemistry, 1998, vol. 92, # 2, p. 181 - 187
[5] Journal of Fluorine Chemistry, 1998, vol. 92, # 2, p. 181 - 187
[6] Journal of Fluorine Chemistry, 1998, vol. 92, # 2, p. 181 - 187
  • 13
  • [ 19813-75-3 ]
  • [ 129946-88-9 ]
Reference: [1] Journal of Fluorine Chemistry, 1999, vol. 98, # 1, p. 75 - 81
[2] Journal of Fluorine Chemistry, 1998, vol. 92, # 2, p. 181 - 187
  • 14
  • [ 129922-49-2 ]
  • [ 129946-88-9 ]
Reference: [1] Journal of Fluorine Chemistry, 1999, vol. 98, # 1, p. 75 - 81
[2] Journal of Fluorine Chemistry, 1998, vol. 92, # 2, p. 181 - 187
  • 15
  • [ 220156-12-7 ]
  • [ 129946-88-9 ]
Reference: [1] Journal of Fluorine Chemistry, 1999, vol. 98, # 1, p. 75 - 81
[2] Journal of Fluorine Chemistry, 1998, vol. 92, # 2, p. 181 - 187
  • 16
  • [ 177483-14-6 ]
  • [ 129946-88-9 ]
Reference: [1] Journal of Fluorine Chemistry, 1999, vol. 98, # 1, p. 75 - 81
[2] Journal of Fluorine Chemistry, 1998, vol. 92, # 2, p. 181 - 187
  • 17
  • [ 129922-47-0 ]
  • [ 129946-88-9 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 25, p. 3579 - 3582
  • 18
  • [ 92-52-4 ]
  • [ 358-23-6 ]
  • [ 2926-29-6 ]
  • [ 129946-88-9 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 15, p. 7708 - 7719
  • 19
  • [ 92-52-4 ]
  • [ 358-23-6 ]
  • [ 41804-89-1 ]
  • [ 177551-63-2 ]
  • [ 210979-44-5 ]
  • [ 129946-88-9 ]
Reference: [1] European Journal of Organic Chemistry, 2009, # 9, p. 1390 - 1397
  • 20
  • [ 129946-88-9 ]
  • [ 144104-59-6 ]
  • [ 100846-24-0 ]
Reference: [1] Chemical Communications, 2011, vol. 47, # 14, p. 4300 - 4302
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