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[ CAS No. 50541-93-0 ] {[proInfo.proName]}

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Chemical Structure| 50541-93-0
Chemical Structure| 50541-93-0
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Product Details of [ 50541-93-0 ]

CAS No. :50541-93-0 MDL No. :MFCD00006504
Formula : C12H18N2 Boiling Point : -
Linear Structure Formula :- InChI Key :YUBDLZGUSSWQSS-UHFFFAOYSA-N
M.W : 190.28 Pubchem ID :415852
Synonyms :

Calculated chemistry of [ 50541-93-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.85
TPSA : 29.26 ?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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 1.08
Log Po/w (MLOGP) : 1.74
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.63 mg/ml ; 0.00855 mol/l
Class : Soluble
Log S (Ali) : -1.59
Solubility : 4.92 mg/ml ; 0.0259 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.219 mg/ml ; 0.00115 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 50541-93-0 ]

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 [ 50541-93-0 ]

* 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 [ 50541-93-0 ]

[ 50541-93-0 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 50541-93-0 ]
  • [ 72411-89-3 ]
  • [ 72412-47-6 ]
  • 2
  • [ 50541-93-0 ]
  • [ 31872-62-5 ]
  • [ 842143-52-6 ]
YieldReaction ConditionsOperation in experiment
With sodium acetate; In ethanol; for 54h;Heating / reflux; A mixture of <strong>[31872-62-5]4-methoxy-3-nitropyridine</strong> (4.34 g, 28.1 MMOL), 4-AMINO-1- benzypiperidine (6.01 g, 30.9 MMOL), and NaOAc (2.31 g, 28.1 MMOL) in absolute ethanol (20 mL) was stirred at reflux for 54 h. The reaction mixture was cooled to ambient temperature and concentrated in vacuo. The residue was dissolved in CH2CI2 (100 mL) and washed with water (2 x 30 mL). The organic layer was dried over anhydrous MgS04 and concentrated in vacuo to provide the product (8. 78 g) as a dark yellow solid. 1 H NMR (400 MHz, CDCI3) 5 9.21 (s, 1 H), 8.26 (dd, J = 6.0, 0. 4 Hz, 1 H), 8.20 (broad d, J = 7.1 Hz, 1 H), 7.34-7. 25 (complex m, 5 H), 6.70 (d, J = 6.0 Hz, 1 H), 3.62-3. 53 (m, 1 H), 3.55 (s, 2 H), 2. 89-2. 79 (m, 2 H), 2.30-2. 20 (m, 2 H), 2.10-2. 00 (m, 2 H), 1.76-1. 65 (m, 2 H).
  • 3
  • [ 51171-02-9 ]
  • [ 50541-93-0 ]
  • [ 784155-40-4 ]
YieldReaction ConditionsOperation in experiment
In isopropyl alcohol;Heating / reflux; A mixture of methyl 2-bromopyrazine-3-carboxylate (J. Med. Chem. , 1969, 12, 285) (2.2 g, 10.1 mmol) and 4-AMINO-1-BENZYLPIPERIDINE (2.0 g, 10.5 mmol) was refluxed in 2- propanol overnight. Thin layer chromatography (10% methanol in ethyl acetate) showed the reaction was complete. The solvent was evaporated, and the crude product dissolved in chloroform (100 mL), which was washed with saturated sodium carbonate solution (20 ML), and dried over magnesium sulfate. The title compound was obtained as a gum (3.8 g). MS 327 (M+1).
  • 4
  • [ 50541-93-0 ]
  • [ 51997-51-4 ]
  • 3-[(1-Benzylpiperidin-4-yl)amino]-1-(9H-carbazol-4-yloxy)propan-2-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% To a solution of 4-(2,3-Epoxypropoxy)-carbazole (1 g, 4.1 mmol) in THF (30 mL) cooled to 5-10 0C, was added LiClO4 (0.44 g, 4.1 mmol) and the reaction mixture was stirred for 15 minutes. 4-Amino-l-benzylpipe?dine (1.26 mL, 6.2 mmol) was added dropwise to the above reaction mixture at room temperature and stirring was continued for 12 hours. To the reaction mixture 50 mL of saturated NH4Cl was added EPO <DP n="44"/>and stirring was continued for 5 minutes, subsequently the solution was extracted with dichloromethane (100 rnL), washed with water and brine solution. The organic layer was dried over anhydrous Na2SO4 and concentrated to afford the crude compound as light brown colored paste. The crude compound was purified by silica gel column chromatography, using DCM/MeOH (7:3) to afford the title compound as pale yellow colored solid (1.2 g, 65 % yield).
65% Step 1: Preparation of 3-[(1-benzylpiperidin-4-yl)amino]-1-(9H-carbazol-4-yloxy)pro-pan-2-ol To a solution of 4-(2,3-Epoxypropoxy)-carbazole (1 g, 4.1 mmol) in THF (30 mL) cooled to 5-10 C., was added LiClO4 (0.44 g, 4.1 mmol) and the reaction mixture was stirred for 15 minutes. 4-amino-1-benzylpiperidine (1.26 mL, 6.2 mmol) was added dropwise to the above reaction mixture at room temperature and stirring was continued for 12 hours. To the reaction mixture 50 mL of saturated NH4Cl was added and stirring was continued for 5 minutes, subsequently the solution was extracted with dichloromethane (100 mL), washed with water and brine solution. The organic layer was dried over anhydrous Na2SO4 and concentrated to afford the crude compound as light brown colored paste. The crude compound was purified by silica gel column chromatography, using DCM/MeOH (7:3) to afford the title compound as pale yellow colored solid (1.2 g, 65% yield).
  • 5
  • [ 50541-93-0 ]
  • [ 151229-84-4 ]
  • [ 1335032-54-6 ]
  • [ 1335032-57-9 ]
YieldReaction ConditionsOperation in experiment
75%; 21% With triethylamine; In tetrahydrofuran; ethanol; for 12.0h;Reflux; General procedure: The <strong>[151229-84-4]2,6-dichloropyridine-3,5-dicarbonitrile</strong>s 14 [27]-15 [28] were suspended in a mixture of THF/EtOH (2:1, v:v). Then, amine 22 or 24 [41] followed by triethylamine, were added. The mixture was then heated under reflux. After cooling, the solvent was removed in vacuo and the resulting crude submitted to flash column chromatography.
75%; 21% With triethylamine; In tetrahydrofuran; ethanol; at 20℃; General procedure: 2,6-Dichloro-4-phenylpyridine-3,5-dicarbonitrile 13 or <strong>[151229-84-4]2,6-dichloropyridine-3,5-dicarbonitrile</strong> 14 was suspended in a mixture of THF/EtOH (2:1, v:v). The corresponding amines 9-12, followed by triethylamine, were then added. The mixture was then heated under reflux. After cooling, the solvent was removed in vacuum and the resulting crude submitted to flash column chromatography, to give compounds 1-8.
  • 6
  • [ 18740-39-1 ]
  • [ 50541-93-0 ]
  • C18H19ClN4S [ No CAS ]
  • 7
  • [ 50541-93-0 ]
  • [ 6322-83-4 ]
  • [ 924416-43-3 ]
YieldReaction ConditionsOperation in experiment
Preparation Example 73 Synthesis of Compound 73 (0336) (0337) Hydroxybenzophenone 2, methyl chloroacetate and K2CO3 were mixed in acetone, refluxed and stirred to afford ester 3 (step a). After completion of the reaction, an aqueous NaOH solution was added thereto, followed by acidification with HCl to obtain carboxylic acid 4 (step b). Then, 4-amino-1-benzylpiperidine was added to the carboxylic acid 4, followed by conducting the reaction in the same manner as in the preparation example 12, using carbonyl diimidazole (CDI) as a condensing agent, to obtain Compound 73. (0338) 1H-NMR (600 MHz, DMSO-d6): delta 8.04 p.p.m. (d, j=8.0 Hz, 1H), 7.74 (d, J=9.1 Hz, 2H), 7.68 (d, J=7.1 Hz, 2H), 7.65 (t, j=7.6 Hz, 1H), 7.55 (t, j=5.8 Hz, 2H), 7.27-7.32 (m, 4H), 7.23 (t, J=7.1 Hz, 1H), 7.09 (d, J=9.0 Hz, 2H), 4.58 (s, 2H), 3.63 (m, 1H), 3.44 (s, 2H), 2.74 (d, J=11.7 Hz, 2H), 1.99 (t, J=11.5 Hz, 2H), 1.70 (d, J=9.8 Hz, 2H), 1.50 p.p.m. (dq, J1=3.0 Hz, J2=11.9 Hz, 2H); (0339) 13C-NMR (150 MHz, DMSO-d6): delta 194.4, 166.2, 161.5, 138.6, 137.7, 132.2, 132.0, 129.8, 129.3, 128.7, 128.5, 128.1, 126.8, 114.6, 66.9, 62.1, 51.9, 46.1, 31.4
  • 8
  • [ 50541-93-0 ]
  • [ 935693-62-2 ]
  • 9
  • [ 50541-93-0 ]
  • [ 42926-52-3 ]
  • C21H26N2O2 [ No CAS ]
  • 10
  • [ 50541-93-0 ]
  • [ 546-43-0 ]
  • C27H38N2O2 [ No CAS ]
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