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[ CAS No. 61566-34-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 61566-34-5
Chemical Structure| 61566-34-5
Structure of 61566-34-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 61566-34-5 ]

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Product Details of [ 61566-34-5 ]

CAS No. :61566-34-5 MDL No. :MFCD00869922
Formula : C14H20O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YNZYUHPFNYBBFF-UHFFFAOYSA-N
M.W : 220.31 Pubchem ID :109101
Synonyms :

Calculated chemistry of [ 61566-34-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.5
TPSA : 26.3 ?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) : -4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.1
Log Po/w (XLOGP3) : 3.83
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 3.39
Log Po/w (SILICOS-IT) : 3.69
Consensus Log Po/w : 3.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0598 mg/ml ; 0.000271 mol/l
Class : Soluble
Log S (Ali) : -4.08
Solubility : 0.0184 mg/ml ; 0.0000836 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.14
Solubility : 0.0158 mg/ml ; 0.0000718 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.16

Safety of [ 61566-34-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P304+P340+P312-P305+P351+P338-P337+P313-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 61566-34-5 ]

* 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 [ 61566-34-5 ]

[ 61566-34-5 ] Synthesis Path-Downstream   1~3

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  • [ 81576-55-8 ]
  • [ 81576-57-0 ]
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  • [ 61566-34-5 ]
  • [ 51146-57-7 ]
  • [ 81576-55-8 ]
  • [ 81576-57-0 ]
  • 3
  • [ 61566-34-5 ]
  • [ 51146-56-6 ]
  • [ 51146-57-7 ]
YieldReaction ConditionsOperation in experiment
With Thermotoga maritima esterase Tm1160; In aq. acetate buffer; at 70℃;pH 5.5;Enzymatic reaction; General procedure: Enzymatic reactions were carried out at 70?°C in 1?ml of a reaction mixture containing the purified enzyme (0.235?mg) and 25?mg of racemic ketoprofen ethyl ester dissolved in 50?mM sodium acetate buffer (pH 5.5). The reaction mixture was stirred at 200?rpm. The resulting solution was analyzed by HPLC using the chiral column (25?cm?×?4.6?cm, Daical Chemical Industries, Tokyo, Japan). Samples were eluted with n-hexane:2-propanol:acetic acid (90:10:0.5, v/v/v) at a flow rate of 1.0?mL/min and detected at 254?nm. The retention times of racemic ketoprofen ethyl ester, R-ketoprofen, and S-ketoprofen were detected at 5.4, 14.8 and 18.2?min, respectively. The enantioselectivity of the enzyme was calculated with E?=?ln[1???c(1?+?eep)]/ln[1???c(1???eep)], where c and eep represent the degree of conversion and the enantiomeric excess of product, respectively [34].#10;
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