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[ CAS No. 22071-15-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 22071-15-4
Chemical Structure| 22071-15-4
Structure of 22071-15-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22071-15-4 ]

CAS No. :22071-15-4 MDL No. :MFCD00055790
Formula : C16H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DKYWVDODHFEZIM-UHFFFAOYSA-N
M.W : 254.28 Pubchem ID :3825
Synonyms :
RP-19583;2-(3-benzoylphenyl)Propionic Acid;(R,S)-Ketoprofen;(±)-Ketoprofen

Calculated chemistry of [ 22071-15-4 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.12
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.67
TPSA : 54.37 Ų

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) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 3.12
Log Po/w (WLOGP) : 3.11
Log Po/w (MLOGP) : 2.69
Log Po/w (SILICOS-IT) : 3.37
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.59
Solubility : 0.066 mg/ml ; 0.00026 mol/l
Class : Soluble
Log S (Ali) : -3.93
Solubility : 0.0298 mg/ml ; 0.000117 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.68
Solubility : 0.00535 mg/ml ; 0.000021 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.57

Safety of [ 22071-15-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P301+P310-P305+P351+P338 UN#:2811
Hazard Statements:H301-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 22071-15-4 ]

* 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.

  • Upstream synthesis route of [ 22071-15-4 ]
  • Downstream synthetic route of [ 22071-15-4 ]

[ 22071-15-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 22071-15-4 ]
  • [ 492-37-5 ]
  • [ 121-71-1 ]
  • [ 56911-50-3 ]
Reference: [1] RSC Advances, 2018, vol. 8, # 19, p. 10541 - 10548
  • 2
  • [ 21288-34-6 ]
  • [ 74-88-4 ]
  • [ 22071-15-4 ]
  • [ 22071-22-3 ]
Reference: [1] Farmaco, Edizione Scientifica, 1980, vol. 35, # 8, p. 684 - 690
  • 3
  • [ 22071-15-4 ]
  • [ 66067-43-4 ]
  • [ 28286-79-5 ]
  • [ 66067-44-5 ]
  • [ 67173-18-6 ]
Reference: [1] Journal of Mass Spectrometry, 2011, vol. 46, # 4, p. 391 - 401
  • 4
  • [ 22071-15-4 ]
  • [ 56338-25-1 ]
  • [ 137474-24-9 ]
  • [ 586-42-5 ]
  • [ 579-18-0 ]
  • [ 28286-79-5 ]
  • [ 67173-18-6 ]
Reference: [1] Journal of Mass Spectrometry, 2011, vol. 46, # 4, p. 391 - 401
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