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[ CAS No. 34114-12-0 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 34114-12-0
Chemical Structure| 34114-12-0
Structure of 34114-12-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34114-12-0 ]

CAS No. :34114-12-0 MDL No. :MFCD06345720
Formula : C8H6N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GEKBULKUEADYRB-UHFFFAOYSA-N
M.W : 190.16 Pubchem ID :323168
Synonyms :

Calculated chemistry of [ 34114-12-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.57
TPSA : 91.76 Ų

Pharmacokinetics

GI absorption : High
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) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.39
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : 0.56
Log Po/w (MLOGP) : 1.07
Log Po/w (SILICOS-IT) : 0.91
Consensus Log Po/w : 0.74

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.93
Solubility : 2.21 mg/ml ; 0.0116 mol/l
Class : Very soluble
Log S (Ali) : -2.25
Solubility : 1.08 mg/ml ; 0.00567 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.38
Solubility : 0.785 mg/ml ; 0.00413 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 34114-12-0 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:1325
Hazard Statements:H315-H319-H228 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 34114-12-0 ]

* 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 [ 34114-12-0 ]
  • Downstream synthetic route of [ 34114-12-0 ]

[ 34114-12-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 619-65-8 ]
  • [ 34114-12-0 ]
YieldReaction ConditionsOperation in experiment
98% at 105℃; for 5 h; Sealed tube; Green chemistry General procedure: A screw capped vial was charged with nitrile (2 mmol), NaN3(2.4 mmol, 1.2 equiv.) and tetrabutylammonium bromide (2.4 mmol,1.2 equiv.). The resulting mixture was stirred at 105 °C and monitoredby TLC. After completion of the reaction, the reaction mixture wascooled to room temperature and dissolved with water (5 mL). Then, theaqueous solution was acidified with 1M HCl to pH = 3. If a precipitatewas formed, the suspension was filtered and the filter cake was washedwith water to afford the pure product. Otherwise, the aqueous solutionwas extracted with EtOAc (3 × 4 mL). The organic phase was washedwith 1M HCl (3 × 4 mL), dried with anhydrous Na2SO4, filtered andevaporated under vacuum to afford the pure product.
78% With bismuth(III) chloride; sodium azide In water; isopropyl alcohol at 160℃; for 1 h; Microwave irradiation General procedure: 2-Furonitrile 1m (186 mg, 2 mmol), NaN3 (260 mg, 4 mmol), BiCl3 (126 mg, 0.4 mmol), and 8 mL of a 3:1 isopropanol/water mixture were added to a 30-mL Pyrex microwave vessel, which was then capped. The microwave vessel was then placed in a Milestone Start Synth microwave reactor. The reaction was magnetically stirred and heated for 1 h at 150°C. The reaction was monitored by thin-layer chromatography (TLC) using an ether/hexane mixture (typically 50/50) for development. The reaction mixture was then diluted with saturated aqueous sodium bicarbonate (20 mL) and was hed with ethyl acetate (2×15 mL). The aqueous sodium bicarbonate layer was cooled with ice and acidified to a pH of 2 or less with concentrated hydrochloric acid, which was added dropwise. The precipitate formed was extracted with ethyl acetate (3×15 mL). The combined organic layers were dried with anhydrous sodium sulfate and decanted into a tared round-bottom flask. The organic layer was concentrated under reduced pressure by rotary evaporation at 40°C and then under high vacuum. The tetrazole product was recrystallized from ethyl acetate and hexane.
71% With sodium azide In N,N-dimethyl-formamide at 120℃; for 16 h; General procedure: In a round-bottom flask, 0.2 g benzonitrile (2 mmol) and0.4 g sodium azide (6 mmol), were added to 10 mL DMF.To this mixture, 20 mg of functionalized KIT-6 was addedand the reaction mixture was refluxed. The progress ofreaction was monitored by TLC (75:25 ethyl acetate/nhexane).After completion of the reaction, the reactionmixture was cooled and filtered. The solid materials werewashed three times with acetone and then with the water.The catalyst was collected and dried to activation for nextrun. The product was obtained by acidification of solutionwith hydrochloric acid (5 mL, 6 M). The precipitate wasfiltered and recrystallized from a water/ethanol mixture toget pure product as a white powder, yield: 88percent.
Reference: [1] Journal of Chemical Research, 2013, vol. 37, # 11, p. 665 - 667
[2] Angewandte Chemie - International Edition, 2018, vol. 57, # 2, p. 511 - 515[3] Angew. Chem., 2018, vol. 130, # 2, p. 520 - 524,5
[4] European Journal of Organic Chemistry, 2014, vol. 2014, # 2, p. 436 - 441
[5] European Journal of Organic Chemistry, 2014, vol. 2014, # 2, p. 436 - 441
[6] Synthetic Communications, 2015, vol. 45, # 8, p. 1023 - 1030
[7] Journal of the Iranian Chemical Society, 2018, vol. 15, # 4, p. 831 - 838
[8] New Journal of Chemistry, 2015, vol. 39, # 6, p. 4814 - 4820
[9] Journal of Heterocyclic Chemistry, 2010, vol. 47, # 4, p. 913 - 922
[10] Polyhedron, 2011, vol. 30, # 15, p. 2606 - 2610
[11] Journal of Materials Chemistry C, 2013, vol. 1, # 42, p. 6970 - 6980
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  • [ 82544-82-9 ]
  • [ 34114-12-0 ]
Reference: [1] Patent: WO2006/8133, 2006, A2, . Location in patent: Page/Page column 24-25
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