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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+ |
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CAS No. : | 952566-04-0 | MDL No. : | MFCD09994633 |
Formula : | C8H5N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KIYOXVPZRXLLDR-UHFFFAOYSA-N |
M.W : | 143.15 | Pubchem ID : | 55267408 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 39.91 |
TPSA : | 41.09 Ų |
GI absorption : | High |
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) : | -6.12 cm/s |
Log Po/w (iLOGP) : | 1.5 |
Log Po/w (XLOGP3) : | 1.48 |
Log Po/w (WLOGP) : | 1.21 |
Log Po/w (MLOGP) : | 0.09 |
Log Po/w (SILICOS-IT) : | 0.91 |
Consensus Log Po/w : | 1.04 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.27 |
Solubility : | 0.777 mg/ml ; 0.00543 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.95 |
Solubility : | 1.61 mg/ml ; 0.0112 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.15 |
Solubility : | 1.02 mg/ml ; 0.00713 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.6 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P261-P280-P301+P310-P311 | UN#: | 3439 |
Hazard Statements: | H301+H311+H331 | Packing Group: | Ⅲ |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydrogencarbonate; In ethanol; at 20 - 80℃; for 18h; | Procedure W; Step 1: lmidazof1.2-aipyridine-7-carbonitrile; Chloroacetaldehyde (~50percent in H2O, 3.24 ml, 26 mmol) was added to a stirred mixture of 2- amino-isonicotinonitrile (1.6g, 3.4 mmol) and NaHCO3 (2.23g, 26.5 mmol) in ethanol (20ml) at RT under N2. The reaction was stirred and heated at 800C for 18 hours. After cooling to RT the volatiles were removed in vacuo and the residue was partitioned between EtOAc/H2O. This mixture was filtered to remove some dark insoluble residue. The solid was washed with MeOH. The aqueous layer was extracted with EtOAc (x2).The combined EtOAc extracts were dried (Na2SO4) and filtered. The MeOH washings were added and the volatiles were removed in vacuo. The residue was purified by chromatography on silica: 100percent DCM --> 1percent 2M NH3- <n="124"/>MeOH /DCM to give the title product. 1H NMR (400 MHz, DMSO-d6): 8.74 (1H1 dd), 8.35 (1H, s), 8.19 (1H, s), 7.86 (1H, s), 7.21 (1H, dd). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium azide; ammonium chloride; In N,N-dimethyl-formamide; at 20 - 80℃; for 10.0h; | Step 2: 7-(2H-Tetrazol-5-vO-imidazoH .2-aipyridine; Sodium azide (97mg, 1.45 mmol) was added to a stirred mixture of NH4CI (82mg, 1.53 mmol) and imidazo[1 ,2-a]pyridine-7-carbonitrile (200mg, 1.4 mmol) in dry DMF (5ml) at RT under N2. The reaction was stirred and heated at 800C in a sealed vial for 10 hours. [3 identical reactions were run in parallel] After cooling to RT the reaction mixtures were combined and diluted with Et2O. The solid was collected by filtration and dried to give the title compound (860mg) as a light brown solid, [presumably contains NaCI] 1H NMR (400 MHz, DMSO-d6): 8.55 (1H1 dd), 8.02 (1H, s), 7.94 (1 H, s), 7.57 (1H, d), 7.54 (1H, dd). | |
With sodium azide; ammonium chloride; In N,N-dimethyl-formamide; at 80℃; for 12.0h; | A mixture of <strong>[952566-04-0]imidazo[1,2-a]pyridine-7-carbonitrile</strong> (1 g, 6.9 mmol, 1 eq), azidosodium (454.2 mg, 6.9 mmol, 1 eq), and NH4Cl (411.1 mg, 7.7 mmol, 1.1 eq) in DMF (5 mL) was stirred at 80C for 12 h to afford the crude product (1.3 g, crude) as a black oil, which was used in the next step without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With dmap; 1,1'-bis-(diphenylphosphino)ferrocene; nickel(II) chloride hexahydrate; zinc; In acetonitrile; at 80℃; for 4h;Inert atmosphere; Sealed tube; | General procedure: Under argon protection, NiCl2·6H2O (0.05mmo 1,11.9mg), dppf (0.06mmol, 33.3mg), Zetan (0·2mmol, 13.0mg), DMAP (1.0mmol, 122.2mg), Zetan(CN)2 (0.8mmol) , 93.9mg),p-Chloroanisole (1.0 mmol, 140.6 mg) and acetonitrile (5.0 mL) were sequentially added in a 25.0 mL sealed tube, then directly put it into the oil bath at 60 C, and heating was stopped after 6h, and cooled to room temperature, the reaction solution was directly filtered through a short silica gel column, washed with dichloromethane, concentrated and purified by silica gel column chromatography( given that the product is most easily pulled out, in order to avoid loss of sample mix, unless otherwise noted, both are wet method). Eluent: petroleum ether / ethyl acetate = 20:1, the product was 117.2 mg as a white solid, yield 88%, and 1H NMR purity was greater than 98%. |
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