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[ CAS No. 114790-39-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 114790-39-5
Chemical Structure| 114790-39-5
Structure of 114790-39-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 114790-39-5 ]

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Product Details of [ 114790-39-5 ]

CAS No. :114790-39-5 MDL No. :MFCD13184754
Formula : C12H17NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :SGVVZHZJVANCRU-UHFFFAOYSA-N
M.W : 239.27 Pubchem ID :10800009
Synonyms :

Calculated chemistry of [ 114790-39-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.09
TPSA : 56.79 ?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) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.78
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : 1.11
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.88
Solubility : 3.14 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (Ali) : -2.1
Solubility : 1.89 mg/ml ; 0.00789 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.26
Solubility : 0.132 mg/ml ; 0.000551 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.49

Safety of [ 114790-39-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 114790-39-5 ]

* 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 [ 114790-39-5 ]

[ 114790-39-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 35661-51-9 ]
  • [ 114790-39-5 ]
  • C25H25N3O4 [ No CAS ]
  • 2
  • [ 35661-51-9 ]
  • [ 114790-39-5 ]
  • C25H23N3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With trifluoroacetic acid; In ethanol; water;Reflux; General procedure: One equiv. of carbazate was suspended in EtOH containing 10percent (by vol.) of water(approx. 5 ml per mmol of the carbazate) and 1.05 equiv. of the acetal or ketal wasadded, followed by the addition of 0.05 equiv. of TFA. The reaction mixture was heatedto reflux and the progress of the reaction was monitored by TLC (thin layer chromatographyon silica gel) using ethyl acetate or a mixture of ethyl acetate-light petroleummixture (for the correct eluent, see characterization data of the compounds). After thereaction was complete, the reaction mixture was cooled to about 45C and three (3)equiv. of acetic acid was added, followed by the dropwise addition of a THF solutionof three (3) equiv. of NaBH3CN (approx. 1 ml of THF per 1.5 mmol of NaBH3CN).The reaction mixture was stirred at approx. 45C for 80 min. Subsequently, the reactionmixture was cooled to room temperature, acidified using 0.5 M HCl aqueous solution(6 ml of 0.5 M HCl per 1 mmol of starting carbazate) and stirred until the liberation ofhydrogen ceased. The reaction mixture was neutralized (to pH 8) by the dropwise additionof a saturated NaHCO3 solution (4 ml per 1 mmol of carbazate). The volatileswere removed under reduced pressure at approx. 40C. The residue was dissolved inethyl acetate, washed with saturated NaHCO3, twice with water and finally with saturatedaqueous sodium chloride. The combined aqueous washes were extracted twicewith ethyl acetate (25 ml per 1 mmol of expected product) and the extracts werewashed with saturated aqueous sodium chloride and combined with the organic phase. After drying over anhydrous Na2SO4 and evaporation of the solvent under reduced pressure,the residue was purified by column chromatography on silica gel using ethyl acetate-light petroleum (1:1 or 1:2) or ethyl acetate as eluent. For specific informationabout the eluent used to monitor the progress of the reaction and for purification, seethe Rf data for each compound.
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