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[ CAS No. 22494-42-4 ] {[proInfo.proName]}

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Chemical Structure| 22494-42-4
Chemical Structure| 22494-42-4
Structure of 22494-42-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 22494-42-4 ]

CAS No. :22494-42-4 MDL No. :MFCD00057834
Formula : C13H8F2O3 Boiling Point : -
Linear Structure Formula :HO2CC6H3(OH)C6H3F2 InChI Key :HUPFGZXOMWLGNK-UHFFFAOYSA-N
M.W : 250.20 Pubchem ID :3059
Synonyms :
MK-647;5-(2,4-Difluorophenyl)salicylic Acid;Dflunisal;Fluodonil;Fluniget;Flovacil;Dolobis;Dolobid
Chemical Name :2',4'-Difluoro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid

Calculated chemistry of [ 22494-42-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.78
TPSA : 57.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 4.44
Log Po/w (WLOGP) : 3.88
Log Po/w (MLOGP) : 3.34
Log Po/w (SILICOS-IT) : 3.23
Consensus Log Po/w : 3.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.55
Solubility : 0.00706 mg/ml ; 0.0000282 mol/l
Class : Moderately soluble
Log S (Ali) : -5.37
Solubility : 0.00108 mg/ml ; 0.0000043 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.28
Solubility : 0.0132 mg/ml ; 0.0000528 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 22494-42-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335-H351-H361 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 22494-42-4 ]

* 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 [ 22494-42-4 ]

[ 22494-42-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 22494-42-4 ]
  • [ 14252-80-3 ]
  • bupivacaine diflunisal salt [ No CAS ]
YieldReaction ConditionsOperation in experiment
With alkaly hydroxide or an strong acid solution; In water;pH 5 - 7;Acidic conditions; The compound in Example 1 was also prepared by dissolving an amount of <strong>[14252-80-3]<strong>[14252-80-3]bupivacaine</strong> hydrochloride</strong> in water. This solution was added to an aqueous solution (pH 8.0) containing an eqiumolar amount of diflunisal. After mixing the pH of the reaction mixture was adjusted to pH 5-7 by using a suitable alkali hydroxide or an strong acid solution. The precipitated salt was isolated and recrystallized as described in Examples 1and 2.
  • 2
  • [ 22494-42-4 ]
  • [ 89365-50-4 ]
  • 4-hydroxy-alpha1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-1,3-benzenedimethanol-5-(2,4-difluorophenyl)salicylic acid salt [ No CAS ]
  • 3
  • [ 3081-61-6 ]
  • [ 22494-42-4 ]
  • L-theanine diflunisal cocrystal [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; isopropyl alcohol; 0.373 g of diflunisal (1 .491 mmol) and 0.269 g of L-<strong>[3081-61-6]theanine</strong> (1 .544 mmol) were weighed directly into the bowl of an agate mortar, and wetted with 70% isopropanol to form a moderately thick slurry. The slurry was thoroughly ground at the time of mixing, and then periodically re-ground until the contents were dry. The XRPD pattern of the product is shown in Figure 10a, while the FTIR spectrum is shown in Figure 10b. The DSC melting endotherm of the product was characterized by a peak maximum at 172C.
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