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[ CAS No. 766-49-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 766-49-4
Chemical Structure| 766-49-4
Structure of 766-49-4 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Krzysztof Kuciński ; Grzegorz Hreczycho ; DOI:

Abstract: Commercially available and inexpensive potassium bis(trimethylsilyl)amide (KHMDS) serves as an efficient transition metal-free catalyst for the catalytic sp C?H silylation of several terminal alkynes including two pharmaceuticals. Overall, the presented system allows the synthesis of various attractive silylacetylenes under mild conditions, making this approach an environmentally benign and sustainable alternative to existing synthetic solutions.

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Product Details of [ 766-49-4 ]

CAS No. :766-49-4 MDL No. :MFCD00799540
Formula : C8H5F Boiling Point : -
Linear Structure Formula :C6H4(F)CCH InChI Key :YFPQIXUNBPQKQR-UHFFFAOYSA-N
M.W : 120.12 Pubchem ID :643358
Synonyms :

Calculated chemistry of [ 766-49-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.34
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 2.31
Log Po/w (MLOGP) : 3.28
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 2.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.373 mg/ml ; 0.0031 mol/l
Class : Soluble
Log S (Ali) : -1.91
Solubility : 1.49 mg/ml ; 0.0124 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.234 mg/ml ; 0.00195 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 766-49-4 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 766-49-4 ]

* 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.

  • Downstream synthetic route of [ 766-49-4 ]

[ 766-49-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 319474-34-5 ]
  • [ 766-49-4 ]
  • [ 1621927-91-0 ]
YieldReaction ConditionsOperation in experiment
82% With copper(l) iodide; tetrakis(triphenylphosphine) palladium(0); triethylamine; In 1,2-dimethoxyethane; at 80℃; for 2.83333h;Inert atmosphere; Sealed tube; Step 2: In a microwave tube were placed 4-iodo-1 H-pyrrolo[2,3-b]pyridine (100 mg, 0.41 mmol), 1-ethynyl-2-fluorobenzene (93 , 0.82 mmol), tetrakis(triphenylphosphine)palladium(0) (5.8 mg, 0.01 mmol), copper (I) iodide (3.1 mg, 0.02 mmol), triethylamine (288 mu, 2.05 mmol), and dry 1 ,2-dimethoxyethane (2.00 mL). The tube was sealed and nitrogen gas was bubbled in the reaction mixture for 10 min. The reaction mixture was heated at 80 C for 2h. The reaction mixture was cooled down, diluted with a saturated solution of sodium bicarbonate and extracted with ethyl acetate. The combined organic phase was dried over anhydrous sodium sulfate, filtered and evaporated in vacuo. The residue was purified by chromatography using hexane / ethyl acetate (20% to 100%) as eluent to give title compound 4-(2-fluoro-phenylethynyl)-1H-pyrrolo[2,3-b]pyridine (81 mg; 82%) as a tan solid; LCMS (ESI) 237 (M+H); HPLC 98.4%, RT: 4.60 min; H NMR (500 MHz, DMSO-c6) delta ppm: 11.95 (s, 1H), 8.26 (d, J=4.9, 1H), 7.75 (td, J=7.5, 1.6, 1H), 7.63 (dd, J=3.1, 2.7, 1H), 7.59-7.51 (m, 1H), 7.40 (t, J=9.1, 1H), 7.32 (td, J=7.6, 0.9, 1H), 7.23 (d, J=4.9, 1H), 6.60 (dd, J=3.3, 1.9, 1H).
  • 2
  • [ 32024-15-0 ]
  • [ 766-49-4 ]
  • C17H13FO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% With C19H28Cl2N4O2Pd; potassium carbonate; In ethanol; at 80℃; for 1h; General procedure: K2CO3 (2.5 × 10-4 mol, 2.5 equiv), aryl iodide (1.0 × 10-4 mol, 1.0 equiv), and alkyne (1.5 × 10-4 mol, 1.5 equiv) were mixed in a 10-mL vial, followed by addition of a solution of the selected catalyst (1 × 10-8 mol) in EtOH (1 mL). The vial was placed in a preheated oil bath at 80 C and stirred for 1 h. After cooling to 20-25 C, the reaction mixture was evaporated to dryness under a stream of dinitrogen followed by addition of 1.0 equiv of 1,2-dimethoxyethane as NMR internal standard, and extraction of the reaction mixture with three 0.20-mL portions of CDCl3. All fractions were joined and analyzed by 1H NMR spectroscopy. The product peak assignments were based on the authentic samples or on published dat, whereas quantifications were performed upon integration of the selected peak of the product relatively to the peak of the standard.
  • 3
  • [ 347-84-2 ]
  • [ 766-49-4 ]
  • 2-(4-fluorophenyl)-3-phenylbenzo[b]oxepine [ No CAS ]
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