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[ CAS No. 13048-33-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13048-33-4
Chemical Structure| 13048-33-4
Structure of 13048-33-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13048-33-4 ]

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Product Details of [ 13048-33-4 ]

CAS No. :13048-33-4 MDL No. :MFCD00008631
Formula : C12H18O4 Boiling Point : -
Linear Structure Formula :- InChI Key :FIHBHSQYSYVZQE-UHFFFAOYSA-N
M.W : 226.27 Pubchem ID :25644
Synonyms :

Calculated chemistry of [ 13048-33-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 11
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.42
TPSA : 52.6 ?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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.19
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 1.94
Log Po/w (SILICOS-IT) : 2.84
Consensus Log Po/w : 2.52

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.54 mg/ml ; 0.0068 mol/l
Class : Soluble
Log S (Ali) : -3.37
Solubility : 0.0955 mg/ml ; 0.000422 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.586 mg/ml ; 0.00259 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.15

Safety of [ 13048-33-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13048-33-4 ]

* 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 [ 13048-33-4 ]

[ 13048-33-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 13048-33-4 ]
  • [ 99970-84-0 ]
  • C24H26N2O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With 1,4-diaza-bicyclo[2.2.2]octane; In toluene; at 20℃; for 15h; General procedure: To a flame-dried round bottle flask with a magnetic stirring bar were addedbipyridine aldehyde (0.001 mmol) 2 and (DABCO) as catalyst (10 mol%)) in methanol(4mL), followed by the addition of activated alkenes 4. The resulting mixture was stirred atroom temperature for 12 hours, after completion of the reaction (Monitored by TLC),solvents were removed in vacuo and the residue was purified on neutral alumina using 70%ethyl acetate in petroleum ether to afford the corresponding novel Morita-Baylis-Hillmanadduct of bipyridine 5 in very good yield.
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