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[ CAS No. 15687-27-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 15687-27-1
Chemical Structure| 15687-27-1
Structure of 15687-27-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 15687-27-1 ]

CAS No. :15687-27-1 MDL No. :MFCD00010393
Formula : C13H18O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HEFNNWSXXWATRW-UHFFFAOYSA-N
M.W : 206.28 Pubchem ID :3672
Synonyms :
DL-Ibuprofen;NSC 256857;Ibuprofen, Advil, Motrin, Nurofen, Brufen;U-18753;(±)-Ibuprofen

Calculated chemistry of [ 15687-27-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.18
TPSA : 37.3 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) : -5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 3.5
Log Po/w (WLOGP) : 3.07
Log Po/w (MLOGP) : 3.13
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 3.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.36
Solubility : 0.0909 mg/ml ; 0.000441 mol/l
Class : Soluble
Log S (Ali) : -3.97
Solubility : 0.0223 mg/ml ; 0.000108 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.0749 mg/ml ; 0.000363 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 15687-27-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 15687-27-1 ]

* 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 [ 15687-27-1 ]

[ 15687-27-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 15687-27-1 ]
  • [ 123-07-9 ]
  • [ 492-37-5 ]
  • [ 38861-78-8 ]
  • [ 4167-74-2 ]
  • [ 38861-88-0 ]
  • [ 53949-53-4 ]
  • [ 100319-40-2 ]
  • [ 40150-92-3 ]
  • [ 67381-50-4 ]
  • [ 144-62-7 ]
  • [ 4748-78-1 ]
Reference: [1] Ultrasonics Sonochemistry, 2016, vol. 29, p. 485 - 494
  • 2
  • [ 15687-27-1 ]
  • [ 40150-98-9 ]
  • [ 38861-78-8 ]
  • [ 43153-07-7 ]
  • [ 100319-40-2 ]
  • [ 40150-92-3 ]
  • [ 65813-55-0 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1991, # 8, p. 601 - 602
  • 3
  • [ 15687-27-1 ]
  • [ 3380-34-5 ]
Reference: [1] Patent: US2011/230561, 2011, A1,
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