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[ CAS No. 790667-43-5 ] {[proInfo.proName]}

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Chemical Structure| 790667-43-5
Chemical Structure| 790667-43-5
Structure of 790667-43-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 790667-43-5 ]

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Product Details of [ 790667-43-5 ]

CAS No. :790667-43-5 MDL No. :MFCD09832896
Formula : C11H19NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :HQMYWQCBINPHBB-MRVPVSSYSA-N
M.W : 213.27 Pubchem ID :25110958
Synonyms :

Calculated chemistry of [ 790667-43-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.6
TPSA : 46.61 ?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) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.58
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.59
Solubility : 5.43 mg/ml ; 0.0255 mol/l
Class : Very soluble
Log S (Ali) : -1.57
Solubility : 5.77 mg/ml ; 0.0271 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.56
Solubility : 5.91 mg/ml ; 0.0277 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.56

Safety of [ 790667-43-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 790667-43-5 ]

* 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 [ 790667-43-5 ]

[ 790667-43-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 71322-99-1 ]
  • [ 24424-99-5 ]
  • [ 790667-43-5 ]
  • [ 790667-49-1 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In diethyl ether; water; at 20℃; for 3h; Step 1 A solution of 0.52 g of 7-Methyl-1,4-dioxa-8-aza-spiro[4.5]decane-8-carboxylic acid tert-butyl ester), prepared according to the method of Beak at al. (J. Org. Chem. 1993,58,1109-1117), in 6 ml acetic acid and 2.5 ml concentrated HCl was stirred overnight at room temperature. The mixture was diluted with ethyl acetate and washed with 1N sodium hydroxide. The organic layer was dried over sodium sulfate and evalorated to give 0.29 g of a yellow oil. This was dissolved in 15 ml ether and treated with 5 ml 1N NaOH and 72 g (2.57 mmol) boc anhydride. The mixture was stirred for 3 hours at room temperature then diluted with ether and washed with 1N NaOH, water, and brine. The organic layer was dried over sodium sulfate and evaporated. The residue was purified by column chromatography over silica gel, eluding with 20% ethyl acetate in hexane to give 0.18 g of 1-tert-butoxycarbonyl-2-methyl-4-oxo-piperidine as a mixture of diastereomers.
  • 2
  • [ 190906-92-4 ]
  • [ 790667-43-5 ]
  • [ 790667-49-1 ]
YieldReaction ConditionsOperation in experiment
33%; 35% Resolution of racemate; Resolve racemic 2-methyl-4-oxo-piperidine-1-carboxylic acid tert-butyl ester (15.0 g) using a CHIRALPAK ADTM (4.6 x 250nm) column, eluting with absolute ethanol at a flow rate of 1.0 ML/MINUTE (UV=220nm) to obtain isomer 1 (5.28 g, 35%) and isomer 2 (5.01 g, 33%). 1H NMR (CDCl3) : 4.7 (m, 1H), 4.2 (m, 1H), 3.3 (m, 1H), 2.7 (m, 1H), 2.5 (m, 1H), 2.3 (m, 1H), 2.2 (m, 1H), 1.5 (s, 9H), 1.2 (d, 3H); identical for both isomers.
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