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[ CAS No. 6802-75-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6802-75-1
Chemical Structure| 6802-75-1
Structure of 6802-75-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6802-75-1 ]

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Product Details of [ 6802-75-1 ]

CAS No. :6802-75-1 MDL No. :MFCD00009147
Formula : C10H16O4 Boiling Point : -
Linear Structure Formula :(CH3CCOOC2H5)2 InChI Key :WEISAZNMMVPNTH-UHFFFAOYSA-N
M.W : 200.23 Pubchem ID :81255
Synonyms :

Calculated chemistry of [ 6802-75-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.28
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) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.64
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 1.45
Log Po/w (MLOGP) : 1.46
Log Po/w (SILICOS-IT) : 1.52
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.35 mg/ml ; 0.00673 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.157 mg/ml ; 0.000786 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.71
Solubility : 3.89 mg/ml ; 0.0194 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.37

Safety of [ 6802-75-1 ]

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 [ 6802-75-1 ]

* 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 [ 6802-75-1 ]

[ 6802-75-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 6802-75-1 ]
  • [ 37688-96-3 ]
  • [ 7699-41-4 ]
  • [ 103199-02-6 ]
YieldReaction ConditionsOperation in experiment
86% copper(l) chloride; In tetrahydrofuran; petrol ether; benzene; EXAMPLE 20 1,1,18,18-tetra(carboethoxy)-2,2,17,17-tetramethyloctadecane The procedure of Example 1 was followed except that the bis-Grignard reagent was prepared from 3.0 g of <strong>[37688-96-3]1,14-dibromotetradecane</strong> and 0.75 g of Mg turnings in 40 ml of dry THF. The bis-Grignard reagent was then added dropwise to a stirred suspension of 0.031 g CuCl and 3.72 g of diethyl isopropylidenemalonate in 15 ml of dry THF. The addition product was protonated and extracted into ether as in Example 1 followed by silicic acid (400 mesh) chromatography in benzene:petrol ether 1:2.5 to yield the title compound. 86% yield. NMR (CDCl3): 4.3 (q, 8H); 3.5 (s, 2H); 1.5 (m, 40H); 1.1 (m, 12H).
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