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[ CAS No. 75128-73-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 75128-73-3
Chemical Structure| 75128-73-3
Structure of 75128-73-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 75128-73-3 ]

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Product Details of [ 75128-73-3 ]

CAS No. :75128-73-3 MDL No. :MFCD00267706
Formula : C12H15N5O5 Boiling Point : -
Linear Structure Formula :- InChI Key :VBHLKZHSCMQLTI-UHFFFAOYSA-N
M.W : 309.28 Pubchem ID :135433881
Synonyms :
Chemical Name :2-((2-Acetamido-6-oxo-1H-purin-9(6H)-yl)methoxy)ethyl acetate

Calculated chemistry of [ 75128-73-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.42
Num. rotatable bonds : 8
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 75.32
TPSA : 128.2 ?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) : -8.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.88
Log Po/w (XLOGP3) : -0.85
Log Po/w (WLOGP) : -0.73
Log Po/w (MLOGP) : -0.72
Log Po/w (SILICOS-IT) : 0.18
Consensus Log Po/w : -0.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.0
Solubility : 31.2 mg/ml ; 0.101 mol/l
Class : Very soluble
Log S (Ali) : -1.36
Solubility : 13.5 mg/ml ; 0.0435 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.689 mg/ml ; 0.00223 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.91

Safety of [ 75128-73-3 ]

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 [ 75128-73-3 ]

* 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 [ 75128-73-3 ]

[ 75128-73-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 109-86-4 ]
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  • [ 3056-33-5 ]
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  • [ 91702-60-2 ]
  • 2
  • [ 102728-65-4 ]
  • [ 3056-33-5 ]
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  • [ 91702-60-2 ]
  • 3
  • [ 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%.
  • 4
  • [ 646-06-0 ]
  • [ 3056-33-5 ]
  • [ 75128-73-3 ]
  • [ 91702-60-2 ]
  • 5
  • [ 646-06-0 ]
  • [ 108-24-7 ]
  • [ 3056-33-5 ]
  • [ 75128-73-3 ]
  • [ 91702-60-2 ]
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