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[ CAS No. 4498-68-4 ] {[proInfo.proName]}

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Chemical Structure| 4498-68-4
Chemical Structure| 4498-68-4
Structure of 4498-68-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4498-68-4 ]

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Product Details of [ 4498-68-4 ]

CAS No. :4498-68-4 MDL No. :MFCD01138134
Formula : C10H10N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YLKPTYMNELPKOL-UHFFFAOYSA-N
M.W : 190.20 Pubchem ID :78251
Synonyms :

Calculated chemistry of [ 4498-68-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.18
TPSA : 54.98 ?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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.45 mg/ml ; 0.00236 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.242 mg/ml ; 0.00127 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.39
Solubility : 0.0768 mg/ml ; 0.000404 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 4498-68-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4498-68-4 ]

* 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.

  • Downstream synthetic route of [ 4498-68-4 ]

[ 4498-68-4 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 407-97-6 ]
  • [ 4498-68-4 ]
  • 1-(5-Fluoropentyl)-1H-indazole-3-carboxylic Acid [ No CAS ]
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