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[ CAS No. 58574-03-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 58574-03-1
Chemical Structure| 58574-03-1
Structure of 58574-03-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 58574-03-1 ]

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Product Details of [ 58574-03-1 ]

CAS No. :58574-03-1 MDL No. :MFCD00059078
Formula : C13H10O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JTGCXYYDAVPSFD-UHFFFAOYSA-N
M.W : 214.22 Pubchem ID :301556
Synonyms :

Calculated chemistry of [ 58574-03-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.86
TPSA : 57.53 ?2

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) : -5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 3.39
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 2.54
Log Po/w (SILICOS-IT) : 2.41
Consensus Log Po/w : 2.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.73
Solubility : 0.0402 mg/ml ; 0.000188 mol/l
Class : Soluble
Log S (Ali) : -4.28
Solubility : 0.0113 mg/ml ; 0.0000528 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0408 mg/ml ; 0.000191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 58574-03-1 ]

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

Application In Synthesis of [ 58574-03-1 ]

* 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.

  • Downstream synthetic route of [ 58574-03-1 ]

[ 58574-03-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 725-14-4 ]
  • [ 58574-03-1 ]
  • 2
  • hydronbromic acid [ No CAS ]
  • [ 725-14-4 ]
  • [ 58574-03-1 ]
YieldReaction ConditionsOperation in experiment
In acetic acid; 4'-Hydroxy-4-biphenylcarboxylic acid (3) A stirred mixture of compound 2 (27.00 g, 0.118 mol) and hydronbromic acid (48% w/v, 350 ml) in glacial acetic acid (600 ml) was heated under reflux for 6 h. The cooled solution was poured into an ice/water mixture (1 l) and the resulting white precipitate was filtered off and washed with water until acid-free. Recrystallisation from glacial acetic acid afforded white crystals which were dried over potassium hydroxide in vacuo. Yield 20.00 g (795); mp>300 C.
  • 3
  • [ 58574-03-1 ]
  • [ 139110-80-8 ]
  • C25H28N4O9 [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: A DMSO solution (3 mL) containing HoBt (121.8 mg, 0.902 mmol),DCC (186.1 mg, 0.902 mmol), and 2-(4-fluorophenyl) acetic acid(118.2 mg, 0.767 mmol) was stirred at 25 C. After stirring for 1 h, asolution of <strong>[139110-80-8]zanamivir</strong> (150.0 mg, 0.451 mmol) in DMSO (2 mL) andEt3N (0.13 mL) was slowly added to the above solution under nitrogenprotection and the solution stirred at 25 C for 24 h. The process wasmonitored by TLC. The crystals were filtered and washed on the filterwith water (2 mL). The filtrate was extracted with EtOAc and H2O(10 mL×3). The combined water layer was concentrated under reducedpressure and freeze-dried in lyophilizer for 24 h. The crudeproduct was purified by a column of Sephadex LH-20 (EtOH/H2O=5/95) to afford target product compound 45a. The synthesis and purificationsteps of 45b are similar to that of 45a.
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