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[ CAS No. 38289-29-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 38289-29-1
Chemical Structure| 38289-29-1
Structure of 38289-29-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 38289-29-1 ]

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Product Details of [ 38289-29-1 ]

CAS No. :38289-29-1 MDL No. :MFCD00009964
Formula : C12H22O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RVLAXPQGTRTHEV-UHFFFAOYSA-N
M.W : 198.30 Pubchem ID :98882
Synonyms :

Calculated chemistry of [ 38289-29-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.46
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.55
Log Po/w (XLOGP3) : 4.29
Log Po/w (WLOGP) : 3.46
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 3.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.0716 mg/ml ; 0.000361 mol/l
Class : Soluble
Log S (Ali) : -4.79
Solubility : 0.00324 mg/ml ; 0.0000164 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.47
Solubility : 0.67 mg/ml ; 0.00338 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.62

Safety of [ 38289-29-1 ]

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 [ 38289-29-1 ]

* 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 [ 38289-29-1 ]

[ 38289-29-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1194-98-5 ]
  • triethyl-(trans-4-pentylcyclohexynecarbonyl)ammonium [ No CAS ]
  • [ 38289-29-1 ]
  • [ 83883-26-5 ]
  • 2-[4-(6-acryloyloxyhexyloxy)benzoyloxy]-5-(4-trans-pentylcyclohexanecarbonyloxy)benzaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dmap; triethylamine; In tetrahydrofuran; THF(35 ml); ethanol; dichloromethane; 1) 2-[4-(6-Acryloyloxyhexyloxy)benzoyloxy]-5-(4-trans-pentylcyclohexanecarbonyloxy)benzaldehyde A solution of mesyl chloride (1.14 g) in 10 ml of dry THF is dropwise added to a cooled (-40 to -25°C) solution of 4-(6-acryloyloxyhexyloxy)benzoic acid (2.78 g) and triethylamine (6 ml) in 40 ml of dry THF and under argon. After complete addition (15 min), the reaction mixture was further stirred for 60 min at -25 °C then treated with a solution of 2,5-dihydroxybenzaldehyde (1.38 g) in 10 ml of dry THF and the reaction mixture is further stirred at -25°C for 2 h. This mixture was then treated with a suspension of triethyl-(trans-4-pentylcyclohexynecarbonyl)ammonium; chloride (prepared from trans-4-pentylcyclohexanecarboxylic acid (2.26 g), triethylamine (6 ml) and mesyl chloride (1.14 g) in THF(35 ml)) in dry THF (35 ml), followed by one-crop addition of DMAP (0.24 g). Stirring is continued for 3 h at -25°c and for 30 min at room temperature. The reaction mixture is then poured into 80 ml of saturated NaHCO3, extracted with 2 x 100 ml of ether. The combined organic extracts are washed with HCl 3N (100 ml) then with half saturated NaCl solution (2 x 100 ml), dried over MgSO4, filtered and evaporated to dryness to afford a slightly yellow pasty material. This is flash chromatographed over a short silica-gel column (CH2Cl2). The obtained white residue (2.3 g) was dissolved in CH2Cl2 (5 ml) then reprecipitated from ethanol (50 ml). This affords pure 2-[4-(6-acryloyloxyhexyloxy)benzoyloxy]-5-(4-trans-pentylcyclohexanecarbonyloxy)benzaldehyde as white crystalline material. Yield 1.3 g.
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