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[ CAS No. 4767-03-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4767-03-7
Chemical Structure| 4767-03-7
Structure of 4767-03-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4767-03-7 ]

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Product Details of [ 4767-03-7 ]

CAS No. :4767-03-7 MDL No. :MFCD00004199
Formula : C5H10O4 Boiling Point : No data available
Linear Structure Formula :HOCOC(CH3)(CH2OH)2 InChI Key :PTBDIHRZYDMNKB-UHFFFAOYSA-N
M.W : 134.13 Pubchem ID :78501
Synonyms :

Calculated chemistry of [ 4767-03-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 29.98
TPSA : 77.76 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.65
Log Po/w (XLOGP3) : -1.25
Log Po/w (WLOGP) : -0.94
Log Po/w (MLOGP) : -0.84
Log Po/w (SILICOS-IT) : -0.77
Consensus Log Po/w : -0.63

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.31
Solubility : 276.0 mg/ml ; 2.06 mol/l
Class : Highly soluble
Log S (Ali) : 0.11
Solubility : 174.0 mg/ml ; 1.3 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.68
Solubility : 648.0 mg/ml ; 4.83 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 4767-03-7 ]

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

Application In Synthesis of [ 4767-03-7 ]

* 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 [ 4767-03-7 ]

[ 4767-03-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 623-57-4 ]
  • [ 4767-03-7 ]
  • [ 1033411-55-0 ]
  • C18H44NO4Si2(1+)*C5H9O4(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
In isopropyl alcohol; at 80 - 82℃; for 18h;Inert atmosphere; {0070] 14.25g (0.0519 mol) of mono epoxy functional earhosilane (structure1)7 10 g (00519 moB of dimetlnlol propiome acid 6 l85g (0 0519 mol) ofN N -duneth lammo propant. I 2-diol and 27 5 g of isopiopanol \4ut. charged into a 3-neckflask attached with a condenser, under nitrogen. This mixture was quickly heated at 80-82 °C and stirred for I Sb. The flask was cooled to room temperature and isopropanol was removed at 40-45 °C under vacuum for 4h. Finally the sample was dried into anOVen at 50 ?C tot 3 das to obtain a xen light ?clIo iSLOUS gel MS contirmtd that the quaternary amrnomum salt as shown in Structure 3 (Figure 4) was formed with 80percentconversion (Product ID: QC?2),/
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