Home Cart 0 Sign in  
X

[ CAS No. 952566-04-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

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+
3d Animation Molecule Structure of 952566-04-0
Chemical Structure| 952566-04-0
Chemical Structure| 952566-04-0
Structure of 952566-04-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 952566-04-0 ]

Related Doc. of [ 952566-04-0 ]

Alternatived Products of [ 952566-04-0 ]

Product Details of [ 952566-04-0 ]

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 :

Calculated chemistry of [ 952566-04-0 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 952566-04-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P301+P310-P311 UN#:3439
Hazard Statements:H301+H311+H331 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 952566-04-0 ]

* 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.

  • Downstream synthetic route of [ 952566-04-0 ]

[ 952566-04-0 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 107-20-0 ]
  • [ 42182-27-4 ]
  • [ 952566-04-0 ]
YieldReaction ConditionsOperation 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).
  • 2
  • [ 952566-04-0 ]
  • [ 1036762-19-2 ]
YieldReaction ConditionsOperation 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.
  • 3
  • [ 952566-04-0 ]
  • [ 4774-14-5 ]
  • [ 1233086-94-6 ]
  • 4
  • [ 557-21-1 ]
  • [ 4532-25-6 ]
  • [ 952566-04-0 ]
YieldReaction ConditionsOperation 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%.
  • 5
  • [ 952566-04-0 ]
  • 7-(2-ethyltetrazol-5-yl)imidazo[1,2-a]pyridine [ No CAS ]
  • 6
  • [ 952566-04-0 ]
  • 4-[7-(2-ethyltetrazol-5-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile [ No CAS ]
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 952566-04-0 ]

Nitriles

Chemical Structure| 106850-34-4

[ 106850-34-4 ]

Imidazo[1,2-a]pyridine-6-carbonitrile

Similarity: 0.88

Chemical Structure| 136117-70-9

[ 136117-70-9 ]

Imidazo[1,2-a]pyridine-8-carbonitrile

Similarity: 0.86

Chemical Structure| 952511-37-4

[ 952511-37-4 ]

3-Methylimidazo[1,2-a]pyridine-7-carbonitrile

Similarity: 0.81

Chemical Structure| 344327-11-3

[ 344327-11-3 ]

4-Cyano-7-azaindole

Similarity: 0.80

Related Parent Nucleus of
[ 952566-04-0 ]

Other Aromatic Heterocycles

Chemical Structure| 874-39-5

[ 874-39-5 ]

7-Methylimidazo[1,2-a]pyridine

Similarity: 0.89

Chemical Structure| 106850-34-4

[ 106850-34-4 ]

Imidazo[1,2-a]pyridine-6-carbonitrile

Similarity: 0.88

Chemical Structure| 136117-70-9

[ 136117-70-9 ]

Imidazo[1,2-a]pyridine-8-carbonitrile

Similarity: 0.86

Chemical Structure| 85102-27-8

[ 85102-27-8 ]

7-Phenylimidazo[1,2-a]pyridine

Similarity: 0.81

Chemical Structure| 1073428-81-5

[ 1073428-81-5 ]

Imidazo[1,2-a]pyridin-7-ylmethanamine

Similarity: 0.81