Home Cart 0 Sign in  

[ CAS No. 57469-77-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 57469-77-9
Chemical Structure| 57469-77-9
Structure of 57469-77-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 57469-77-9 ]

Related Doc. of [ 57469-77-9 ]

Alternatived Products of [ 57469-77-9 ]

Product Details of [ 57469-77-9 ]

CAS No. :57469-77-9 MDL No. :MFCD01716155
Formula : C19H32N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :IHHXIUAEPKVVII-ZSCHJXSPSA-N
M.W : 352.47 Pubchem ID :9841440
Synonyms :
Ibuprofen Lysine;(±)-Ibuprofen L-lysine;Arflamin, Ibuprofen lysinate, Ibuprofen lysine, NeoProfen, Saren

Calculated chemistry of [ 57469-77-9 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.58
Num. rotatable bonds : 9
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 100.32
TPSA : 126.64 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : -2.01
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : -0.25
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.34
Solubility : 160.0 mg/ml ; 0.454 mol/l
Class : Very soluble
Log S (Ali) : -0.12
Solubility : 264.0 mg/ml ; 0.75 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.128 mg/ml ; 0.000363 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.21

Safety of [ 57469-77-9 ]

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 [ 57469-77-9 ]

* 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 [ 57469-77-9 ]

[ 57469-77-9 ] Synthesis Path-Downstream   1~2

YieldReaction ConditionsOperation in experiment
5 Second Crop Crystallization of Ibuprofen Lysinate EXAMPLE 5 Second Crop Crystallization of Ibuprofen Lysinate A molten mixture [stream 13, FIG. 2] containing S(+)-ibuprofen (0.2145 moles, 44.25 g), R(-)-ibuprofen (0.5763 moles, 118.89 g), and L-lysinate (0.08603 moles, 12.577 g) is added to heptane [350 g. stream 14a] heated to 50° C. The resulting mixture is stirred for fifteen minutes and then filtered at 50° C to remove precipitated ibuprofen lysinate from the mother liquor. The filtered solid is washed with heptane [50 g, stream 14b]. The mother and wash liquors are combined to provide a mixture [stream 15] containing S(+)-ibuprofen (0.1912 moles, 39.43 g) and R(-)-ibuprofen (0.5136 moles, 105.95 g). The washed filtered solid is a second crop of ibuprofen lysinate and is dissolved in a mixture [stream 23a] containing water (15 g), ethanol (76 g), and heptane (9 g).
5 Second Crop Crystallization of Ibuprofen Lysinate EXAMPLE 5 Second Crop Crystallization of Ibuprofen Lysinate A molten mixture [stream 13, FIG. 2] containing S(+)-ibuprofen (0.2145 moles, 44.25 g), R(-)-ibuprofen (0.5763 moles, 118.89 g), and L-lysine (0.08603 moles, 12.577 g) is added to heptane [350 g, stream 14a] heated to 50° C. The resulting mixture is stirred for 15 minutes and then filtered at 50° C. to remove precipitated ibuprofen lysinate from the mother liquor. The filtered solid is washed with heptane [50 g, stream 14b]. The mother and wash liquors axe combined to provide a mixture [stream 15] containing S(+)-ibuprofen (0.1912 moles, 39.43 g) and R(-)-ibuprofen (0.5136 moles, 105.95 g). The washed filtered solid is a second crop of ibuprofen lysinate and is dissolved in a mixture [stream 23a] containing water (15 g), ethanol (76 g), and heptane (9 g).
5 Preparation of a reference granulate containing Ibuprofen lysinate EXAMPLE 5 Preparation of a reference granulate containing Ibuprofen lysinate By working as described in Example 2 but substituting Ibuprofen arginate with an equivalent amount of Ibuprofen lysinate, sachets containing an amount of Ibuprofen corresponding to 800 mg, 400 mg or 600 mg were prepared.
  • 2
  • [ 56-87-1 ]
  • [ 15687-27-1 ]
  • [ 57469-77-9 ]
YieldReaction ConditionsOperation in experiment
96 % With pyrographite In ethanol; water Reflux; 1-3 Example 2: Put 41.3g (0.200mol) of ibuprofen, 29.8g (0.204mol) of L-lysine (dried product), and 2.0g of activated carbon into 150ml of ethanol containing 2% water, heat up to reflux, and filter while hot. Wash the process with a small amount of ethanol, concentrate the filtrate to dryness under reduced pressure, add 50.0g of water, heat to dissolve; then add 500ml of n-heptane, heat up, reflux and divide water until no water is separated, continue to reflux and divide water for 1h; then cool down to Filter at room temperature, and wash the filter cake with a small amount of n-heptane; finally, dry it under reduced pressure at 60-65°C for 3 hours to obtain 67.7 g (0.192 mol) of off-white solid.After testing, the yield of the product was 96.0%
Same Skeleton Products
Historical Records