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[ CAS No. 2706-56-1 ] {[proInfo.proName]}

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Chemical Structure| 2706-56-1
Chemical Structure| 2706-56-1
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Product Citations

Product Citations

Ingraham, Charles H. IV ; Stalinska, Joanna ; Carson, Sean C. , et al. DOI: PubMed ID:

Abstract: Glioblastomas are highly aggressive brain tumors for which therapeutic options are very limited. In a quest for new anti-glioblastoma drugs, we focused on specific structural modifications to the benzoyl-phenoxy-acetamide (BPA) structure present in a common lipid-lowering drug, fenofibrate, and in our first prototype glioblastoma drug, PP1. Here, we propose extensive computational analyses to improve the selection of the most effective glioblastoma drug candidates. Initially, over 100 structural BPA variations were analyzed and their physicochemical properties, such as water solubility (- logS), calculated partition coefficient (ClogP), probability for BBB crossing (BBB_SCORE), probability for CNS penetration (CNS-MPO) and calculated cardiotoxicity (hERG), were evaluated. This integrated approach allowed us to select pyridine variants of BPA that show improved BBB penetration, water solubility, and low cardiotoxicity. Herein the top 24 compounds were synthesized and analyzed in cell culture. Six of them demonstrated glioblastoma toxicity with IC50 ranging from 0.59 to 3.24 μM. Importantly, one of the compounds, HR68, accumulated in the brain tumor tissue at 3.7 ± 0.5 μM, which exceeds its glioblastoma IC50 (1.17 μM) by over threefold.

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Product Details of [ 2706-56-1 ]

CAS No. :2706-56-1 MDL No. :MFCD00006367
Formula : C7H10N2 Boiling Point : -
Linear Structure Formula :C5H4N(CH2)2NH2 InChI Key :XPQIPUZPSLAZDV-UHFFFAOYSA-N
M.W : 122.17 Pubchem ID :75919
Synonyms :
Chemical Name :2-Pyridylethylamine

Calculated chemistry of [ 2706-56-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.72
TPSA : 38.91 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 0.08
Log Po/w (WLOGP) : 0.58
Log Po/w (MLOGP) : 0.22
Log Po/w (SILICOS-IT) : 1.28
Consensus Log Po/w : 0.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.01
Solubility : 12.0 mg/ml ; 0.0979 mol/l
Class : Very soluble
Log S (Ali) : -0.45
Solubility : 43.2 mg/ml ; 0.354 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.43
Solubility : 0.456 mg/ml ; 0.00373 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.23

Safety of [ 2706-56-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2706-56-1 ]

* 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 [ 2706-56-1 ]

[ 2706-56-1 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 2706-56-1 ]
  • [ 3328-69-6 ]
  • [ 115010-23-6 ]
  • 2
  • [ 2706-56-1 ]
  • [ 87543-80-4 ]
  • [ 774-07-2 ]
  • ethyl 2-[2,4-dioxo-7-(2-pyridin-2-ylethylamino)-1,4-dihydro-2H-pyrimido[4,5-d]pyrimidin-3-yl]-3-phenylpropionate [ No CAS ]
  • 3
  • [ 15197-75-8 ]
  • [ 2706-56-1 ]
  • 4
  • [ 2706-56-1 ]
  • [ 51997-51-4 ]
  • 1-[carbazolyl-(4)-oxy]-3-[2-(2-pyridyl)-ethylamino]-propan-2-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
32% (b) 1-[carbazolyl-(4)-oxy]-3-[2-(2-pyridyl)-ethylamino]-propan-2-ol yield 32% of theiry; m.p. 105-107 C., from 4-(2,3-epoxypropoxy)-carbazole and 2-(2-pyridyl)-ethylamine.
  • 5
  • [ 2706-56-1 ]
  • [ 4755-77-5 ]
  • [ 94-98-4 ]
  • N-(2,4-dimethylbenzyl)-N'-(2-(pyridin-2-yl)ethyl)oxalamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% Example 27 N-(2,4-dimethylbenzyl)-N'-(2-(pyridin-2-yl)ethyl)oxalamide Prepared in a similar manner to example 25 using <strong>[94-98-4](2,4-dimethylphenyl)methanamine</strong> (example 133a), ethyl oxalyl chloride, and 2-(2-pyridinyl)ethyl amine, yield 60%; m.p. 148-149 C.; m/e=312 [M+1]; 1H NMR (CDCl3): 2.28 (s, 3H); 2.30 (s, 3H); 3.05 (t, 2H); 3.76 (dd, 2H); 4.43 (d, 2H); 6.99 (m, 2H); 7.11 (d, 1H); 7.17 (m, 2H); 7.54 (s, 1H); 7.62 (m, 1H); 8.17 (s, 1H); 8.58 (d, 1H).
  • 6
  • [ 2706-56-1 ]
  • [ 7635-54-3 ]
  • [ 1248568-98-0 ]
  • 7
  • [ 2706-56-1 ]
  • [ 207399-07-3 ]
  • [ 1255954-13-2 ]
  • 8
  • [ 2706-56-1 ]
  • [ 298709-29-2 ]
  • [ 1190424-63-5 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In dimethyl sulfoxide; at 115℃; for 1.5h;microwave irradiation; Example 133Synthesis of 3-[(2-pyridin-2-yl)ethylamino)-5-[4-(quinolin-3-yl)-9H-carbazol-9-yl]pyridine-2-carboxamideStage 1:841 mg of <strong>[298709-29-2]2-cyano-3,5-difluoropyridine</strong>, 880 mg of 2-(2-aminoethyl)pyridine and 1.658 g of potassium carbonate in 12.5 ml of dimethyl sulphoxide are introduced into a 20 ml microwave tube reactor.The mixture is then heated in a microwave for 1 and a half hours at 115° C.The reaction medium is run into 100 ml of water and 100 ml of ethyl acetate.The aqueous phase is re-extracted twice with 50 ml of ethyl acetate.The combined organic phases are washed with water and then with a saturated aqueous solution of sodium chloride, dried over sodium sulphate and concentrated under reduced pressure.After purification by flash chromatography on 70 g of silica gel, elution being carried out with a mixture of ethyl acetate and cyclohexane (40/60 by volume), and the first eluted product being recovered, 549 mg of 2-cyano-5-fluoro-3-(2-pyridin-2-ylethylamino)pyridine are thus obtained in the form of a beige powder, the characteristics of which are the following:1H NMR spectrum (400 MHz, DMSO-d6, delta ppm): 3.02 (t, J=7.1 Hz, 2 H) 3.57 (q, J=6.8 Hz, 2 H) 6.94 (broad s, 1 H) 7.15-7.27 (m, 2 H) 7.33 (d, J=7.8 Hz, 1 H) 7.71 (td, J=7.6, 1.8 Hz, 1 H) 7.86 (d, J=2.4 Hz, 1 H) 8.51 (d, J=4.9 Hz, 1 H).
With potassium carbonate; In dimethyl sulfoxide; at 115℃; for 1.5h;Inert atmosphere; Microwave irradiation; 841 mg of <strong>[298709-29-2]2-cyano-3,5-difluoropyridine</strong>, 880 mg of 2-(2-aminoethyl)pyridine and 1.658 g of potassium carbonate in 12.5 ml of dimethyl sulphoxide are charged to a 20 ml microwave tube-reactor.The mixture is then microwave-heated for 1.5 hours at 115° C.The reaction medium is run into 100 ml of water and 100 ml of ethyl acetate.The aqueous phase is re-extracted twice with 50 ml of ethyl acetate.The combined organic phases are washed with water and then with a saturated aqueous solution of sodium chloride, dried over sodium sulphate and concentrated under reduced pressure.After flash chromatography on silica gel (40-63 mum), elution being carried out with a mixture of ethyl acetate and cyclohexane (40:60 v/v), with the first eluted product being collected, 549 mg of 2-cyano-5-fluoro-3-(2-pyridin-2-ylethylamino)pyridine are obtained in the form of a beige powder, the characteristics of which are the following:1H NMR spectrum (400 MHz, delta in ppm, DMSO-d6): 3.02 (t, J=7.1 Hz, 2H); 3.57 (q, J=6.8 Hz, 2H); 6.94 (broad s, 1H); 7.15 to 7.27 (m, 2H); 7.33 (d, J=7.8 Hz, 1H); 7.71 (td, J=7.6 and 1.8 Hz, 1H); 7.86 (d, J=2.4 Hz, 1H); 8.51 (d, J=4.9 Hz, 1H)
  • 9
  • [ 2706-56-1 ]
  • [ 207399-07-3 ]
  • [ 75-36-5 ]
  • [ 1255954-17-6 ]
YieldReaction ConditionsOperation in experiment
45% 1 (20 mg, 30 μιηο, 1 equiv) and a primary amine building block selected from FIG. 4 (120 μιηο, 4 equiv) were dissolved in ACN, and DIEA (7.7 μΙ_, 60 μ?ιο, 2 equiv) was added. The reaction mixture was heated at 80 C for 10-60 minutes, depending on the reactivity of the amine. The resulting blue mixtures were neutralized with 0.1 N HC1, and concentrated under vacuum. The blue mixtures were then dissolved in DCM under N2 atmosphere, and treated with excess DIEA (96.2 μ, 750 μ?ιο, 25 equiv) and acetyl chloride (11.7 μ., 150 μ?ιο, 5 equiv) at 0 C for 15 minutes. The final green products were washed with 0.1 N HC1 to remove excess DIEA, concentrated under vacuum, and purified by a normal-phase silica short column using DCM-MeOH (ranging from 100:0 to 97:3) as the eluting solvent. The characterization of the whole library was performed by LCMS (Table 1 ), and selected compounds were also characterized by NMR and high-resolution mass spectrometry (HRMS).
  • 10
  • [ 2706-56-1 ]
  • [ 27311-65-5 ]
  • [ 1618652-37-1 ]
  • 11
  • [ 2706-56-1 ]
  • [ 53554-29-3 ]
  • ethyl 4-hydroxy-2-((2-(pyridin-2-yl)ethyl)amino)pyrimidine-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
95.4% In ethanol; for 24h;Reflux; Sealed tube; General procedure: To a Radley reaction carousel tube, add 1 equivalent 1, 1.1 equivalents of the amine, a stir bar, and 5 mL 95% ethanol. Reflux while stirring for 24 hours. After cooling to room temperature the resulting precipitate was collected by vacuum filtration, washing with 10 mL deionized water and 5 mL chloroform.
  • 12
  • [ 2706-56-1 ]
  • [ 120085-99-6 ]
  • 2,9-bis[4-(pyridin-2-ylethyliminomethyl)phenyl]-1,10-phenanthroline [ No CAS ]
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