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[ CAS No. 2459-25-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2459-25-8
Chemical Structure| 2459-25-8
Structure of 2459-25-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2459-25-8 ]

CAS No. :2459-25-8 MDL No. :MFCD00017345
Formula : C12H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IODOXLXFXNATGI-UHFFFAOYSA-N
M.W : 186.21 Pubchem ID :137605
Synonyms :

Calculated chemistry of [ 2459-25-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.23
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 3.61
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 2.92
Log Po/w (SILICOS-IT) : 2.84
Consensus Log Po/w : 2.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.67
Solubility : 0.0402 mg/ml ; 0.000216 mol/l
Class : Soluble
Log S (Ali) : -3.85
Solubility : 0.0263 mg/ml ; 0.000141 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.15
Solubility : 0.0132 mg/ml ; 0.0000708 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.08

Safety of [ 2459-25-8 ]

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

Application In Synthesis of [ 2459-25-8 ]

* 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 [ 2459-25-8 ]

[ 2459-25-8 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 648869-31-2 ]
  • [ 2459-25-8 ]
  • [ 51169-05-2 ]
  • 3-(5-naphthalen-2-yl-2-pyridin-2-yl-2<i>H</i>-pyrazol-3-yl)-2-<i>m</i>-tolyl-propionic acid [ No CAS ]
  • [ 648862-61-7 ]
  • 2
  • [ 648869-33-4 ]
  • [ 2459-25-8 ]
  • [ 51169-05-2 ]
  • 3-(5-naphthalen-2-yl-2-pyridin-2-yl-2<i>H</i>-pyrazol-3-yl)-2-<i>m</i>-tolyl-propionic acid [ No CAS ]
  • [ 648862-61-7 ]
  • 3
  • [ 532-02-5 ]
  • [ 2459-25-8 ]
  • 4
  • [ 2459-25-8 ]
  • [ 65854-91-3 ]
  • [ 1217898-75-3 ]
  • 5
  • [ 67-56-1 ]
  • [ 201230-82-2 ]
  • [ 256652-04-7 ]
  • [ 2459-25-8 ]
  • 6
  • [ 2459-25-8 ]
  • [ 2243-82-5 ]
YieldReaction ConditionsOperation in experiment
With ammonium hydroxide; In water; at 20℃; for 16h;Inert atmosphere; General procedure: A 0.2 M solution of the corresponding methyl ester in aq NH4OH (28?30percent) was stirred at r.t. for 16 h. The solvent was evaporated to affordthe amide, which was, in some cases, purified by silica gel chromatography. The known amides 3, 33 5a,34 5b, 6c 5h,35 11a,36 11b,37 11c,3611e,38 11h,4 11i,39 11j,39 13,40 14,41 20,42 and 2343 were synthesized following the general procedure described above. Compound 5e was synthesized following the literature.44
  • 7
  • [ 67-56-1 ]
  • [ 2243-82-5 ]
  • [ 2459-25-8 ]
YieldReaction ConditionsOperation in experiment
86% With potassium hydrogensulfate; at 65℃; for 24h; General procedure: A mixture of the amide (1, 1 mmol), alcohol (15 mL), and pulverized potassium bisulfate (1.1 g, 8 mmol) was refluxed for the specified time. The alcohol was removed in vacuo and the residue was triturated with hexanes (or other appropriate solvent such as DCM or ethyl acetate to dissolve the product). Removal of hexanes in vacuo provided the following pure products
  • 8
  • [ 67-56-1 ]
  • [ 2243-82-5 ]
  • [ 2459-25-8 ]
  • [ 93-09-4 ]
YieldReaction ConditionsOperation in experiment
With potassium hydrogensulfate; water; at 65℃; for 48h; General procedure: A mixture of the amide (1, 1 mmol), alcohol (15 mL), and pulverized potassium bisulfate (1.1 g, 8 mmol) was refluxed for the specified time. The alcohol was removed in vacuo and the residue was triturated with hexanes (or other appropriate solvent such as DCM or ethyl acetate to dissolve the product). Removal of hexanes in vacuo provided the following pure products
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