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[ CAS No. 115279-57-7 ] {[proInfo.proName]}

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Chemical Structure| 115279-57-7
Chemical Structure| 115279-57-7
Structure of 115279-57-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 115279-57-7 ]

CAS No. :115279-57-7 MDL No. :MFCD09909912
Formula : C10H12N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VXDPOGVDHHJTDY-UHFFFAOYSA-N
M.W : 160.22 Pubchem ID :10057801
Synonyms :

Calculated chemistry of [ 115279-57-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.87
TPSA : 49.81 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) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 2.08
Log Po/w (MLOGP) : 1.74
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.821 mg/ml ; 0.00513 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.511 mg/ml ; 0.00319 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.186 mg/ml ; 0.00116 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 115279-57-7 ]

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

Application In Synthesis of [ 115279-57-7 ]

* 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 [ 115279-57-7 ]

[ 115279-57-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 98556-31-1 ]
  • [ 115279-57-7 ]
  • 2-(4-((6-iodoquinazolin-4-yl)amino)phenyl)-2-methylpropanenitrile [ No CAS ]
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