Home Cart 0 Sign in  

[ CAS No. 78213-16-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 78213-16-8
Chemical Structure| 78213-16-8
Structure of 78213-16-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 78213-16-8 ]

Related Doc. of [ 78213-16-8 ]

Alternatived Products of [ 78213-16-8 ]

Product Details of [ 78213-16-8 ]

CAS No. :78213-16-8 MDL No. :MFCD01862249
Formula : C18H22Cl2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZQVZPANTCLRASL-UHFFFAOYSA-N
M.W : 369.29 Pubchem ID :115087
Synonyms :
Diclofenac (diethylamine)

Calculated chemistry of [ 78213-16-8 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.28
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 101.69
TPSA : 61.36 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.5
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 4.98
Log Po/w (MLOGP) : 3.93
Log Po/w (SILICOS-IT) : 3.74
Consensus Log Po/w : 3.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.77
Solubility : 0.0623 mg/ml ; 0.000169 mol/l
Class : Soluble
Log S (Ali) : -3.59
Solubility : 0.095 mg/ml ; 0.000257 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.97
Solubility : 0.000398 mg/ml ; 0.00000108 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.72

Safety of [ 78213-16-8 ]

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

Application In Synthesis of [ 78213-16-8 ]

* 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 [ 78213-16-8 ]

[ 78213-16-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 15307-86-5 ]
  • [ 109-89-7 ]
  • [ 78213-16-8 ]
YieldReaction ConditionsOperation in experiment
93.7% In acetone at 50 - 55℃; for 2h; 1 A 250 mL three-necked round bottom flask equipped with a mechanical stirrer and thermometer was charged with 70 mL of anhydrous acetone, 15.0 g of diclofenac was added, mechanical stirring under the conditions of 50 ~ 55 deg. C to completely dissolve, with stirring was slowly added dropwise diethylamine, pH meter, control the pH value between 8.5 and 10.0, then added with diethylamine 5.0 ~ 5.5mL, precipitation of a large number of white crystalline powder (need to add a small amount of seed) the crystallization was continued for 2 hours while stirring, the temperature was lowered to 12 ± 2 ° C with stirring, centrifugation, the resulting filter cake was rinsed three times with anhydrous acetone, and then dried in a vacuum oven at 55 ± 2 ° C for 6 to 8 hours, diclofenac diethylamine 17.5g, yield: 93.7%, content: 99.41%.
Same Skeleton Products
Historical Records