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[ CAS No. 69984-73-2 ] {[proInfo.proName]}

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Chemical Structure| 69984-73-2
Chemical Structure| 69984-73-2
Structure of 69984-73-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 69984-73-2 ]

CAS No. :69984-73-2 MDL No. :MFCD00063300
Formula : C15H30O6 Boiling Point : -
Linear Structure Formula :- InChI Key :QFAPUKLCALRPLH-UXXRCYHCSA-N
M.W : 306.40 Pubchem ID :155448
Synonyms :
n-Nonyl-β-D-glucopyranoside

Calculated chemistry of [ 69984-73-2 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 10
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 78.92
TPSA : 99.38 Ų

Pharmacokinetics

GI absorption : High
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) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.12
Log Po/w (XLOGP3) : 2.0
Log Po/w (WLOGP) : 0.55
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 1.14
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 1.4 mg/ml ; 0.00457 mol/l
Class : Soluble
Log S (Ali) : -3.71
Solubility : 0.0593 mg/ml ; 0.000193 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.31
Solubility : 14.9 mg/ml ; 0.0485 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 5.19

Safety of [ 69984-73-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 69984-73-2 ]

* 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 [ 69984-73-2 ]

[ 69984-73-2 ] Synthesis Path-Downstream   1~27

  • 1
  • [ 2280-44-6 ]
  • [ 143-08-8 ]
  • [ 69984-73-2 ]
  • nonyl α-D-glucopyranoside, anhydrous [ No CAS ]
  • 3
  • nonyl-<tetra-<i>O</i>-acetyl-β-D-glucopyranoside> [ No CAS ]
  • [ 69984-73-2 ]
  • 4
  • [ 330477-04-8 ]
  • [ 69984-73-2 ]
YieldReaction ConditionsOperation in experiment
54% With sodium methylate; In methanol; at 20.0℃; for 1.5h;pH 9.0; 1-n-nonyl-2,3,4,6-tetraacetyl-beta-D-glucopyranoside was dissolved in methanol,Sodium methoxide was added to adjust the pH to 9, the reaction was carried out for 1.5 hours at room temperature, neutralized with strong acid cation exchange resin HCRW-20, filtered, the filtrate was evaporated to dryness,The result is n-nonyl-beta-D-glucopyranoside.The yield is 54%. And products in beta configuration> 97%
  • 5
  • [ 2280-44-6 ]
  • [ 143-08-8 ]
  • [ 69984-73-2 ]
  • 9
  • [ 143-08-8 ]
  • phosphoryl chloride [ No CAS ]
  • [ 69984-73-2 ]
  • 10
  • [ 69984-73-2 ]
  • [ 1242174-12-4 ]
  • 11
  • [ 69984-73-2 ]
  • [ 492-61-5 ]
  • [ 143-08-8 ]
YieldReaction ConditionsOperation in experiment
With almond meal; In water; at 50.0℃; for 168.0h;Thermodynamic data; Equilibrium constant; General procedure: For the hydrolytic reaction of glucosides, 0.25 mol/L of propyl, hexyl, or octyl glucoside was dissolved in a mixture of18 ml of the corresponding alcohol and 2 ml of water containing60 mg almond meal. The reaction was performed in a100-ml flask that was constantly shaken at 180 r/min at 50 C.After the mixture was incubated for 72 and 144 h respectively,30 mg almond meal was supplemented. The reverse hydrolysisof the propyl, hexyl, and octyl glucosides was performed as inthe n-alkyl -D-glucosides synthesis.
  • 15
  • [ 492-61-5 ]
  • [ 143-08-8 ]
  • [ 69984-73-2 ]
YieldReaction ConditionsOperation in experiment
2.92% With almond meal; In water; at 50.0℃; for 168.0h;Enzymatic reaction;Thermodynamic data; Equilibrium constant; General procedure: In a typical experiment, an alkyl alcohol was used as thesubstrate and the medium. The reaction mixture was composedof 18 ml of primary alcohol and 2 ml of water containing 0.25mol/L glucose (Scheme 1). After 60 mg almond meal wasadded, the mixture was incubated in a 100-ml flask and constantlyshaken at 180 r/min at 50 C. At certain intervals, 50 lof the mixture was withdrawn and analyzed by HPLC.For the synthesis of methyl -D-glucoside, 2 ml of methanol,16 ml of acetonitrile, and 2 ml of water containing 0.25 mol/Lglucose were mixed.
  • 18
  • [ 58846-77-8 ]
  • [ 69984-73-2 ]
  • 20
  • [ 56401-20-8 ]
  • [ 143-08-8 ]
  • [ 69984-73-2 ]
  • 21
  • [ 25320-91-6 ]
  • [ 69984-73-2 ]
  • 23
  • [ 29836-26-8 ]
  • [ 69984-73-2 ]
  • 24
  • [ 69984-73-2 ]
  • [ 25320-91-6 ]
  • 26
  • [ 69984-73-2 ]
  • [ 29836-26-8 ]
  • 27
  • [ 69984-73-2 ]
  • C15H28O7 [ No CAS ]
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