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[ CAS No. 50606-58-1 ] {[proInfo.proName]}

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Chemical Structure| 50606-58-1
Chemical Structure| 50606-58-1
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Quality Control of [ 50606-58-1 ]

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Product Details of [ 50606-58-1 ]

CAS No. :50606-58-1 MDL No. :MFCD00012791
Formula : C12H16ClNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :OVWSFXNSJDMRPV-UHFFFAOYSA-N
M.W : 225.71 Pubchem ID :3084924
Synonyms :

Calculated chemistry of [ 50606-58-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.3
TPSA : 20.31 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.12
Log Po/w (MLOGP) : 1.93
Log Po/w (SILICOS-IT) : 2.59
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.248 mg/ml ; 0.0011 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.65 mg/ml ; 0.00288 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.0864 mg/ml ; 0.000383 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 50606-58-1 ]

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

Application In Synthesis of [ 50606-58-1 ]

* 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 [ 50606-58-1 ]

[ 50606-58-1 ] Synthesis Path-Downstream   1~20

  • 1
  • [ 52-89-1 ]
  • [ 50606-58-1 ]
  • (5<i>R</i>)-7-benzyl-(5<i>r</i><i>C</i>6)-1-thia-4,7-diaza-spiro[4.5]decane-3<i>c</i>-carboxylic acid [ No CAS ]
  • 2
  • [ 50606-58-1 ]
  • [ 541-41-3 ]
  • [ 61995-19-5 ]
  • 3
  • [ 50606-58-1 ]
  • [ 107-21-1 ]
  • [ 127364-04-9 ]
  • 4
  • [ 50606-58-1 ]
  • [ 501-53-1 ]
  • [ 61995-20-8 ]
  • 5
  • [ 151-50-8 ]
  • [ 50606-58-1 ]
  • [ 62-53-3 ]
  • [ 88258-82-6 ]
  • 6
  • [ 50606-58-1 ]
  • [ 14813-01-5 ]
  • 8
  • [ 50606-58-1 ]
  • [ 120-20-7 ]
  • [ 204979-27-1 ]
  • 9
  • [ 50606-58-1 ]
  • [ 22483-09-6 ]
  • [ 204979-42-0 ]
  • 10
  • [ 948-65-2 ]
  • [ 50606-58-1 ]
  • [ 244086-73-5 ]
  • 11
  • [ 50606-58-1 ]
  • [ 782-17-2 ]
  • 3-(1-benzyl-piperidin-3-yl)-2-(4-fluoro-phenyl)-1<i>H</i>-indole [ No CAS ]
  • 12
  • [ 50606-58-1 ]
  • [ 50717-82-3 ]
YieldReaction ConditionsOperation in experiment
With hydrogen;palladium 10% on activated carbon; In methanol; under 2844.39 Torr; for 16h; To a stirred solution of N-benzyl-3-piperidone hydrochloride hydrate (4.2 g, 18.6 mmol) and 10% palladium on carbon (0.8 g) in degassed methanol (200 mL) was added hydrogen gas to 55 psi. The reaction mixture was stirred for 16 hr and then filtered through a pad of celite. The celite was washed with methanol (200 mL). The filtrates were combined and concentrated in vacuo to a colorless oil. The oil was dissolved in tetrahydrofuran (200 mL) and then treated with di-t-butyl-dicarbonate (5.27 g, 24.1 mmol) and a saturated aqueous sodium bicarbonate solution (50 mL). The reaction was stirred for 4 hr and then concentrated in vacuo to a white solid. The solid was partitioned between ethyl acetate and 1N hydrochloric acid. The organic layer was separated, washed with 1N sodium hydroxide and brine, dried over Na2SO4, and evaporated in vacuo to a colorless oil. The oil was purified by flash chromatography (silica gel, hexane:ethyl acetate 3:1) to yield 2.93 g of a colorless oil. 1H NMR (300 MHz, CDCl3) delta 3.99 (s, 2H), 3.58 (t, J=6, 2H), 2.46 (t, J=6, 2H), 1.97 (p, J=6, 2H), 1.45 (s, 9H).
  • 13
  • [ 50606-58-1 ]
  • [ 79-22-1 ]
  • [ 61995-18-4 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In chloroform; at 0 - 20℃; for 1h; EXAMPLE 3; Step 1: To 1-benzyl-3-piperidone HCl salt hydrate (1 eq, 0.111 mol, 25 g) completely dissolved in chloroform (100 mL) and triethylamine (1.1 eq, 0.122 mol, 17 mL) was added methyl chloroformate (1.1 eq, 0.122 mol, 9.4 mL) dropwise at 0 C. After the dropwise addition was complete, additional methyl chloroformate (0.7 eq, 0.078 mol, 6 mL) was added, the reaction mixture warmed to room temperature, and stirred 1 h. The volatiles were removed in vacuo and the resulting residue was taken up in 1N HCl (100 mL) and washed with hexanes (3×70 mL). The aqueous layer was then extracted with ethyl acetate (3×100 mL), the combined ethyl acetate layers washed with brine (1×50 mL), dried (Na2SO4), and concentrated in vacuo to give 23 as an orange oil (10 g), which was used without further purification. Note: If the aqueous layer retains some product, it can be completely extracted using 10% isopropyl alcohol in chloroform.
  • 14
  • [ 271-63-6 ]
  • [ 50606-58-1 ]
  • 1-benzyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-3-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
74.7% With ethanol; sodium hydride; at 0 - 20℃; for 72h; 1-Benzyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-piperidin-3-ol. (Compound 3); A 60% dispersion of NaH in mineral oil (9.5 g, 179 mmol) was slowly added to 150 ml EtOH (0 C.). This solution was added to 7-azaindole (5.3 g, 44.9 mmol) and 11.25 g (44.9 mmol) 1-benzyl-piperidin-3-one (as HCl salt). The resulting mixture was stirred for 72 hours at room temperature. Ethylacetate was added to the mixture and the organic layer was washed three times with a saturated NaHCO3 solution, dried (Na2SO4), filtered and concentrated. The resulting residue was purified by flash chromatography (diethyl ether/ethylacetate gradient (1:1 to pure ethylacetate)) to give compound 3 as an oil (10.3 g, 74.7%). 1H-NMR (400 MHz, CDCl3): delta 10.0 (bs, 1H), 8.27 (dd, J=5 Hz, 2 Hz, 1H), 8.14 (dd, J=8 Hz, 2 Hz, 1H), 7.35-7.24 (m, 6H), 7.03 (dd, J=5 Hz, 8 Hz, 1H), 3.96-3.88 (bs, 1H), 3.60 (dd, J gem=13 Hz, 2H), 3.07-3.01 (m, 1H), 2.95-2.89 (m, 1H), 2.39 (d, J=10 Hz, 1H), 2.16-1.96 (m,2H), 1.92-1.78 (m, 2H), 1.72-1.65 (m, 1H). (TLC EtOAc Rf 0.09).
  • 15
  • [ 50606-58-1 ]
  • [ 275815-63-9 ]
  • 16
  • [ 50606-58-1 ]
  • 1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-thiazol-2-yl-urea [ No CAS ]
  • 17
  • [ 50606-58-1 ]
  • 1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-phenyl-urea [ No CAS ]
  • 18
  • [ 50606-58-1 ]
  • 1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-pyridin-4-yl-urea [ No CAS ]
  • 19
  • [ 50606-58-1 ]
  • 1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(1-methyl-1H-pyrazol-3-yl)-urea [ No CAS ]
  • 20
  • [ 50606-58-1 ]
  • 1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-[1,3,4]thiadiazol-2-yl-urea [ No CAS ]
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