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[ CAS No. 34580-14-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 34580-14-8
Chemical Structure| 34580-14-8
Structure of 34580-14-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34580-14-8 ]

CAS No. :34580-14-8 MDL No. :MFCD00079394
Formula : C23H23NO5S Boiling Point : -
Linear Structure Formula :- InChI Key :YNQQEYBLVYAWNX-WLHGVMLRSA-N
M.W : 425.50 Pubchem ID :5282408
Synonyms :
Ketotifen fumarate;HC 20511 fumarate;HC 20511;Ketotifen (fumarate)

Calculated chemistry of [ 34580-14-8 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.26
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 120.28
TPSA : 123.15 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.18
Log Po/w (XLOGP3) : 0.51
Log Po/w (WLOGP) : 3.35
Log Po/w (MLOGP) : 2.03
Log Po/w (SILICOS-IT) : 5.34
Consensus Log Po/w : 2.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.49 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (Ali) : -2.67
Solubility : 0.917 mg/ml ; 0.00215 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.97
Solubility : 0.000457 mg/ml ; 0.00000107 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.85

Safety of [ 34580-14-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P270-P264-P301+P312+P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 34580-14-8 ]

* 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 [ 34580-14-8 ]

[ 34580-14-8 ] Synthesis Path-Downstream   1~3

  • 2
  • [ 34580-14-8 ]
  • [ 84-58-2 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
In acetonitrile 3.3. Procedure One milliliter of the KT solution (containing 100-1000 g/mL) or (25-400 g/mL)was transferred into 10 mL flasks, then 1 mL of the acceptors (DDQ and TCNQ) (1 mg/mL)was added, and the volume was made up with acetonitrile. The resultant red color wasmeasured by spectrophotometry at 485 nm. In the case of TCNQ, the color was measuredat 843 nm after heating at 70 C for 20 min, against a reagent blank prepared by the sameway without KT. Using serial dilutions, calibration curves were constructed (absorbance vs.concentration of KT) for both complexes.
  • 3
  • [ 34580-14-8 ]
  • [ 1518-16-7 ]
  • C19H19NOS*C4H4O4*C12H4N4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In acetonitrile at 70℃; for 0.333333h; 3.3. Procedure One milliliter of the KT solution (containing 100-1000 g/mL) or (25-400 g/mL)was transferred into 10 mL flasks, then 1 mL of the acceptors (DDQ and TCNQ) (1 mg/mL)was added, and the volume was made up with acetonitrile. The resultant red color wasmeasured by spectrophotometry at 485 nm. In the case of TCNQ, the color was measuredat 843 nm after heating at 70 C for 20 min, against a reagent blank prepared by the sameway without KT. Using serial dilutions, calibration curves were constructed (absorbance vs.concentration of KT) for both complexes.
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