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[ CAS No. 698-25-9 ] {[proInfo.proName]}

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Chemical Structure| 698-25-9
Chemical Structure| 698-25-9
Structure of 698-25-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 698-25-9 ]

CAS No. :698-25-9 MDL No. :MFCD07774234
Formula : C7H5ClN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VUZQHUVRBPILAX-UHFFFAOYSA-N
M.W : 152.58 Pubchem ID :417524
Synonyms :

Calculated chemistry of [ 698-25-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.1
TPSA : 28.68 Ų

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) : -5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 2.86
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 1.72
Log Po/w (SILICOS-IT) : 2.71
Consensus Log Po/w : 2.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.0851 mg/ml ; 0.000557 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.115 mg/ml ; 0.000756 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.0472 mg/ml ; 0.000309 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 698-25-9 ]

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 [ 698-25-9 ]

* 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 [ 698-25-9 ]

[ 698-25-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 5722-11-2 ]
  • [ 698-25-9 ]
  • 1-(1H-indazol-6-yl)-2,2-dimethylcyclopropane-1-carbonitrile [ No CAS ]
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