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[ CAS No. 59278-00-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 59278-00-1
Chemical Structure| 59278-00-1
Structure of 59278-00-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 59278-00-1 ]

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Product Details of [ 59278-00-1 ]

CAS No. :59278-00-1 MDL No. :MFCD09031327
Formula : C7H12O5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XFEQOLXBMLXKDE-UHFFFAOYSA-N
M.W : 176.17 Pubchem ID :100999
Synonyms :
Chemical Name :(2-Acetoxyethoxy)methyl acetate

Calculated chemistry of [ 59278-00-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.42
TPSA : 61.83 ?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) : -7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : -0.04
Log Po/w (WLOGP) : 0.09
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : 0.4
Consensus Log Po/w : 0.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.45
Solubility : 63.2 mg/ml ; 0.359 mol/l
Class : Very soluble
Log S (Ali) : -0.81
Solubility : 27.4 mg/ml ; 0.156 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.98
Solubility : 18.2 mg/ml ; 0.104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.44

Safety of [ 59278-00-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 59278-00-1 ]

* 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 [ 59278-00-1 ]

[ 59278-00-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 59278-00-1 ]
  • [ 3056-33-5 ]
  • [ 75128-73-3 ]
YieldReaction ConditionsOperation in experiment
94.3% With toluene-4-sulfonic acid; In toluene; at 110℃;Large scale; (1) Add 2700L of anhydrous toluene, 600 kg of diacetylguanine and 15 kg of p-toluenesulfonic acid to the reaction kettle, and heat to reflux.(2) Maintain the temperature at 110 C, add 675L of 2-oxa-1,4-butanediol diacetate, and control the addition for 1 hour.(3) Insulation reflux for about 1 hour.(4) Maintain the reflux reaction, and slowly rectify toluene under normal pressure within 16 hours. The toluene distillation rate is 90 L / h, and 1440 L of toluene is co-distilled.(5) After evaporating toluene for 6 hours, start to add about 900L of anhydrous toluene at a rate of 90L / h.(6) After the reaction was completed, the temperature was lowered to below 30 C and centrifuged, and the obtained solid was dried at 105 C to obtain 744.0 kg of diacetyl acyclovir with a yield of 94.3% and a HPLC detection content of 99.2%.
  • 2
  • [ 59278-00-1 ]
  • [ 3056-33-5 ]
  • [ 91702-60-2 ]
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