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[ CAS No. 60611-24-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 60611-24-7
Chemical Structure| 60611-24-7
Chemical Structure| 60611-24-7
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Product Details of [ 60611-24-7 ]

CAS No. :60611-24-7 MDL No. :MFCD00061273
Formula : C8H4F4O Boiling Point : -
Linear Structure Formula :- InChI Key :FAKUGVHRTLCKHB-UHFFFAOYSA-N
M.W : 192.11 Pubchem ID :521933
Synonyms :

Calculated chemistry of [ 60611-24-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.79
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 4.23
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.43
Consensus Log Po/w : 2.9

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.355 mg/ml ; 0.00185 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 0.821 mg/ml ; 0.00428 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.0588 mg/ml ; 0.000306 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 60611-24-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 60611-24-7 ]

* 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 [ 60611-24-7 ]
  • Downstream synthetic route of [ 60611-24-7 ]

[ 60611-24-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 401-80-9 ]
  • [ 68-12-2 ]
  • [ 60611-24-7 ]
YieldReaction ConditionsOperation in experiment
88.7%
Stage #1: With n-butyllithium; N,N,N,N,-tetramethylethylenediamine; N-ethyl-N,N-diisopropylamine In tetrahydrofuran at -70 - 78℃;
Stage #2: at 20℃;
In the 5L three-piece bottle,3-Fluoro-benzotrifluoride (492·0g, 3·Omol), TMEDA (383·2g, 3.3nm), DIPA (21.3 g, 0.16 mol) and anhydrous THF (1.5 L),The system was cooled to -70 to -78°C, and a solution of n-BuLi (211.5 g, 3.3 mol) was slowly added dropwise at -70 to -78°C.The reaction was carried out for 2~3h at this temperature; then DMF (328.7g, 4.5mol) was slowly added, and the reaction was continued at this temperature for l_2h.Then slowly rise to room temperature,Quench the reaction with saturated NH4Cl solution (500 ml),Extract with ethyl acetate (500ml x 3) and combine the organic layers.The organic layer was concentrated to dryness to give 510.1 g of solid in a yield of 88.7percent.
Reference: [1] Patent: CN107935863, 2018, A, . Location in patent: Paragraph 0040-0043; 0053-0054; 0060-0061
[2] Tetrahedron Letters, 1992, vol. 33, # 49, p. 7499 - 7502
[3] Tetrahedron Letters, 2013, vol. 54, # 45, p. 6053 - 6056
  • 2
  • [ 401-80-9 ]
  • [ 68-12-2 ]
  • [ 60611-24-7 ]
  • [ 90176-80-0 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 45, p. 6053 - 6056
  • 3
  • [ 401-80-9 ]
  • [ 68-12-2 ]
  • [ 60611-24-7 ]
  • [ 90176-80-0 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 45, p. 6053 - 6056
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