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[ CAS No. 766-97-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 766-97-2
Chemical Structure| 766-97-2
Structure of 766-97-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 766-97-2 ]

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Product Citations

Product Citations      Expand+

Rodriguez, Diego F. ; Duran-Osorio, Francisca ; Duarte, Yorley , et al. DOI: PubMed ID:

Abstract: Green chemistry implementation has led to promising results in waste reduction in the pharmaceutical industry. However, the early sustainable development of pharmaceutically active compounds and ingredients remains a considerable challenge. Herein, we wish to report a green synthesis of new pharmaceutically active peptide triazoles as potent factor Xa inhibitors, an important drug target associated with the treatment of diverse cardiovascular diseases. The new inhibitors were synthesized in three steps, featuring cycloaddition reactions (high atom economy), microwave-assisted organic synthesis (energy efficiency), and copper nanoparticle catalysis, thus featuring Earth-abundant metals. The molecules obtained showed FXa inhibition, with IC50-values as low as 17.2 μM and no associated cytotoxicity in HEK293 and HeLa cells. These results showcase the environmental potential and chemical implications of the applied methodologies for the development of new molecules with pharmacological potential.

Keywords: DOACs ; FXa inhibitors ; Ullmann-Goldberg reaction ; click chemistry ; drug discovery ; green chemistry ; microwave synthesis

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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 [ 766-97-2 ]

CAS No. :766-97-2 MDL No. :MFCD00008571
Formula : C9H8 Boiling Point : -
Linear Structure Formula :C6H4(CH3)CCH InChI Key :KSZVOXHGCKKOLL-UHFFFAOYSA-N
M.W : 116.16 Pubchem ID :13018
Synonyms :

Calculated chemistry of [ 766-97-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.34
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 3.03
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 4.08
Log Po/w (SILICOS-IT) : 2.96
Consensus Log Po/w : 2.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.127 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (Ali) : -2.7
Solubility : 0.234 mg/ml ; 0.00202 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.179 mg/ml ; 0.00154 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 766-97-2 ]

Signal Word:Danger Class:3
Precautionary Statements:P241-P242-P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P370+P378-P374-P380-P501 UN#:3295
Hazard Statements:H225-H302+H312+H332-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 766-97-2 ]

* 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 [ 766-97-2 ]

[ 766-97-2 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 121554-10-7 ]
  • [ 766-97-2 ]
  • [ 880499-55-8 ]
  • 2
  • [ 67247-13-6 ]
  • [ 766-97-2 ]
  • [ 1430210-20-0 ]
  • 3
  • [ 67247-13-6 ]
  • [ 766-97-2 ]
  • [ 1430209-76-9 ]
  • 4
  • [ 2568-25-4 ]
  • [ 103-49-1 ]
  • [ 766-97-2 ]
  • α-[(4-methylphenyl)ethynyl]-N,N-bis(phenylmethyl)benzenemethanamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
50% With indium(III) chloride; In toluene;Inert atmosphere; Reflux; General procedure: Acetal (1.2 mmol), alkyne (1.2 mmol), dibenzylamine (0.192 mL,1.0 mmol), and InCl3 (10 molpercent) were added to a flask (25 mL), followedby the addition of toluene (2.0 mL) under argon. The mixture was stirredunder reflux and monitored by TLC. The solution was then cooled to r.t.,diluted with dichloromethane (5.0 mL), washed with brine. The aqueouslayer was extracted with CH2Cl2 (3 × 10 mL), the combined organic layer was dried over MgSO4, filtered, and evaporated under vacuum. Theresidue was purified by column chromatography on silica gel (petroleumether) to afford the desired product.
  • 5
  • [ 99768-12-4 ]
  • [ 766-97-2 ]
  • [ 792-74-5 ]
  • 6
  • [ 201230-82-2 ]
  • [ 3032-81-3 ]
  • [ 623-51-8 ]
  • [ 766-97-2 ]
  • ethyl 3-(3,5-dichlorophenyl)-5-(p-tolyl)thiophene-2-carboxylate [ No CAS ]
  • 7
  • [ 42019-78-3 ]
  • [ 766-97-2 ]
  • 4-(1-(4-chlorophenyl)-1-hydroxy-3-(p-tolyl)prop-2-yn-1-yl)phenol [ No CAS ]
  • 8
  • [ 42019-78-3 ]
  • [ 766-97-2 ]
  • (S)-4-(1-(4-chlorophenyl)-3-(p-tolyl)prop-2-yn-1-yl)phenol [ No CAS ]
  • 9
  • [ 38573-88-5 ]
  • [ 766-97-2 ]
  • 8-fluoro-2-(p-tolyl)-4H-thiochromen-4-one [ No CAS ]
  • 10
  • [ 119072-55-8 ]
  • [ 38573-88-5 ]
  • [ 766-97-2 ]
  • C20H19F2N [ No CAS ]
YieldReaction ConditionsOperation in experiment
With palladium diacetate; caesium carbonate; bis[2-(diphenylphosphino)phenyl] ether; In N,N-dimethyl-formamide; at 100℃; for 2h;Sealed tube; Inert atmosphere; General procedure: In a 15 mL sealed tube equipped with a magnetic stirring bar were added 1 (1 mmol),2 (0.8 mmol), tert-butyl isocyanide (1.2 mmol, 136 muL), Pd(OAc)2 (0.03 mmol, 7 mg),DPEPhos (0.06 mmol, 32 mg), Cs2CO3 (0.8 mmol, 261 mg), and anhydrous DMF (2.0mL). The tube was purged with argon, and the contents were stirred at 100 °C for 2 h.Then Na2S*9H2O (1.2 mmol, 240 mg) was added for 2 h. After reaction completion,the mixture was filtered through a pad of Celite, and DMF was removed by a vacuum.The combined filtrates were refluxed in THF (15 mL) and oxalic acid (1 M, 3 mL) for 8h. The solvents were removed under reduced pressure, then poured into brine (20mL) and extracted by ethyl acetate (3 × 30 mL). The combined organic layers weredried (Na2SO4) and evaporated. The residue was purified on a silica gel column usingpetroleum ether/ethyl acetate as the eluent to give the pure target product.
  • 11
  • [ 54413-93-3 ]
  • [ 766-97-2 ]
  • [ 1283669-14-6 ]
  • 12
  • [ 1006-33-3 ]
  • [ 766-97-2 ]
  • C17H13FO [ No CAS ]
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