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[ CAS No. 69-79-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 69-79-4
Chemical Structure| 69-79-4
Structure of 69-79-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 69-79-4 ]

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Product Details of [ 69-79-4 ]

CAS No. :69-79-4 MDL No. :MFCD00135877
Formula : C12H22O11 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 342.30 Pubchem ID :-
Synonyms :
Chemical Name :(2R,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal

Calculated chemistry of [ 69-79-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 11.0
Num. H-bond donors : 8.0
Molar Refractivity : 68.12
TPSA : 189.53 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -10.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.21
Log Po/w (XLOGP3) : -3.57
Log Po/w (WLOGP) : -5.4
Log Po/w (MLOGP) : -4.37
Log Po/w (SILICOS-IT) : -4.4
Consensus Log Po/w : -3.5

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : 0.55
Solubility : 1220.0 mg/ml ; 3.56 mol/l
Class : Highly soluble
Log S (Ali) : 0.17
Solubility : 510.0 mg/ml ; 1.49 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 4.25
Solubility : 6100000.0 mg/ml ; 17800.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 5.41

Safety of [ 69-79-4 ]

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 [ 69-79-4 ]

* 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 [ 69-79-4 ]

[ 69-79-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 7493-95-0 ]
  • [ 69-79-4 ]
  • [ 490-40-4 ]
  • 2
  • [ 3081-61-6 ]
  • [ 69-79-4 ]
  • [ 1437967-19-5 ]
  • [ 1437967-23-1 ]
YieldReaction ConditionsOperation in experiment
In methanol; at 65℃; for 18h; [0041] 8.7 g (50 mmol) of <strong>[3081-61-6]theanine</strong> and 19.3 g (53.6 mmol) of maltose were added in 130 ml of methanol and refluxedat 65 C for 18 hours. After the completion of the reaction, the mixture was kept at the room temperature for 3 hoursand subjected to filtration to obtain a mixture of maltulosyl <strong>[3081-61-6]theanine</strong> represented by the following formula 3 or 4 (12.9 g,52% yield) as a white powder.[0042] 1H NMR(D2O, delta): 5.24(1H), 4.20(1H), 4.07(1H), 3.99(2H), 3.79(7H), 3.57(1H), 3.43(1H), 3.33(1H), 3.20(2H)2.46(2H), 2.17(2H), 1.11(3H) (Peaks are shown for major compounds only.)[0043] LC-Mass: 499 [M+H][
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