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[ CAS No. 681508-70-3 ] {[proInfo.proName]}

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Chemical Structure| 681508-70-3
Chemical Structure| 681508-70-3
Structure of 681508-70-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 681508-70-3 ]

CAS No. :681508-70-3 MDL No. :MFCD05864752
Formula : C12H14F3NO Boiling Point : -
Linear Structure Formula :- InChI Key :KKEZLXOOIIFZGD-UHFFFAOYSA-N
M.W : 245.24 Pubchem ID :22097674
Synonyms :

Calculated chemistry of [ 681508-70-3 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.05
TPSA : 23.47 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 3.44
Log Po/w (MLOGP) : 2.68
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 2.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.137 mg/ml ; 0.000558 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.275 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.21
Solubility : 0.152 mg/ml ; 0.000618 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 681508-70-3 ]

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

Application In Synthesis of [ 681508-70-3 ]

* 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 [ 681508-70-3 ]
  • Downstream synthetic route of [ 681508-70-3 ]

[ 681508-70-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 5382-16-1 ]
  • [ 402-43-7 ]
  • [ 681508-70-3 ]
YieldReaction ConditionsOperation in experiment
59% With sodium t-butanolate In toluene at 120℃; for 1 h; Microwave irradiation Reference Example 4 Synthesis of Compound 10 [Show Image] [Show Image] Under the nitrogen atmosphere, toluene was added to BINAP (187 mg, 0.3 mmol), Pd2(dba)3 (92 mg, 0.1 mmol), sodium tert-butoxide (1.19 g, 12.0 mmol), Compound 8 (1.14 g, 11.2 mmol), and Compound 9 (1.36 ml, 10.0 mmol) to react them at 120°C for 1 hour under microwave irradiation. The reaction solution was filtered using Celite, and the solid was washed with ethyl acetate. The filtrate and the washing solution were combined, and concentrated under reduced pressure, and the resulting residue was purified by silica gel column chromatography (hexane-ethyl acetate) to obtain Compound 10 (1.45 g, yield 59percent). mp 97-98°C 1H-NMR (CDCl3 / TMS) δppm: 1.49-1.56 (m, 2H), 1.62-1.74 (m, 2H), 2.03 (brs, 2H), 3.03-3.10 (m, 2H), 3.63-3.71 (m, 2H), 3.93 (brs, 1H), 6.97 (br, 2H), 7.48 (d, J = 8.7Hz, 2H).
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 24, p. 7667 - 7673
[2] Angewandte Chemie - International Edition, 2017, vol. 56, # 42, p. 13088 - 13093[3] Angew. Chem., 2017, vol. 129, p. 13268 - 13273,6
[4] Patent: EP1988077, 2008, A1, . Location in patent: Page/Page column 63-64
[5] Patent: WO2010/115688, 2010, A1, . Location in patent: Page/Page column 127
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