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[ CAS No. 10310-32-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 10310-32-4
Chemical Structure| 10310-32-4
Structure of 10310-32-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 10310-32-4 ]

CAS No. :10310-32-4 MDL No. :MFCD00801089
Formula : C29H34O6 Boiling Point : -
Linear Structure Formula :- InChI Key :ULLNJSBQMBKOJH-VIVFLBMVSA-N
M.W : 478.58 Pubchem ID :196122
Synonyms :
Chemical Name :(3R,4R,5R)-4-(Benzyloxy)-5-((R)-1,2-bis(benzyloxy)ethyl)-2-ethoxytetrahydrofuran-3-ol

Calculated chemistry of [ 10310-32-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.38
Num. rotatable bonds : 13
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 132.92
TPSA : 66.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.5
Log Po/w (XLOGP3) : 3.85
Log Po/w (WLOGP) : 4.04
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 4.86
Consensus Log Po/w : 3.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.76
Solubility : 0.00841 mg/ml ; 0.0000176 mol/l
Class : Moderately soluble
Log S (Ali) : -4.94
Solubility : 0.00549 mg/ml ; 0.0000115 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.05
Solubility : 0.00000427 mg/ml ; 0.0000000089 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.38

Safety of [ 10310-32-4 ]

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 [ 10310-32-4 ]

* 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 [ 10310-32-4 ]

[ 10310-32-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 253328-56-2 ]
  • [ 100-44-7 ]
  • [ 10310-32-4 ]
YieldReaction ConditionsOperation in experiment
Stage #1: 1,2-O-isopropylidene-α-D-gluco-/β-L-idofuranose In dimethyl sulfoxide at 30℃; for 1h; Stage #2: benzyl chloride In dimethyl sulfoxide at 30℃; for 1h; 1 sunthesis process of a Tribenoside, steps as follow: (1) 25 g of monoacetone glucose was dissolved in 150 mL to 300 mL of dimethylsulfoxide and stirred at 30 ° C for 1 hour; 2), After maintaining the temperature at 30 ° C, 30 g of benzyl chloride was added dropwise over 1 hour, and the reaction was stirred at the same temperature for 1 hour. 3), The reaction solution was cooled to 10 ° C, and 15 g of benzyl chloride was added dropwise over 1 hour at that temperature. The reaction was continued to stir for 1 hour at same temperature and then heated to 20 ° C for 15 hours. Finally, the temperature was raised to 70 ° C,and reacted for 2h. 4), The reaction solution was cooled to 20 ° C and extracted with 500 mL of toluene. The supernatant was washed twice with water and saturated brine, and then toluene was distilled off under reduced pressure. (5),after distillation, the product was dissolved in 100 mL of ethanol, 5 g of 35% hydrochloric acid was added and kept at room temperature for 2 days. (6), the sodium hydroxide solution was added into the reaction solution for neutralization. The ethanol was distilled off under reduced pressure. The concentrated solution was dissolved in 500 mL of toluene, washed twice with water, and then the toluene was distilled off. (7), The concentrated solution was dissolved in 100 mL of ethanol, and 5 g of 35% hydrochloric acid was added and kept at room temperature for 2 days. (8), 15% aqueous solution of sodium hydroxide was added into the reaction solution for neutralization. ethanol distilled under reduced pressure, concentrated solution was dissolved in 500mL toluene, washed twice with water and saturated brine, evaporated to dryness under reduced pressure to give crude Tribenoside; (9) , The crude product of the triphenylglycoside was subjected to molecular distillation, vacuum of 15 mTorr, temperature of 200 ° C, and the fraction was crystallized by solvent to give the Tribenoside product.
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