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[ CAS No. 135875-10-4 ] {[proInfo.proName]}

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Chemical Structure| 135875-10-4
Chemical Structure| 135875-10-4
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Product Details of [ 135875-10-4 ]

CAS No. :135875-10-4 MDL No. :MFCD18806921
Formula : C11H13N3 Boiling Point : -
Linear Structure Formula :- InChI Key :JRCKNPRYSOIYFJ-UHFFFAOYSA-N
M.W : 187.24 Pubchem ID :15054303
Synonyms :

Calculated chemistry of [ 135875-10-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.36
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.18
TPSA : 29.85 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 1.01
Log Po/w (WLOGP) : 0.8
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 1.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.11
Solubility : 1.44 mg/ml ; 0.00771 mol/l
Class : Soluble
Log S (Ali) : -1.23
Solubility : 11.1 mg/ml ; 0.0594 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.106 mg/ml ; 0.000566 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.32

Safety of [ 135875-10-4 ]

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

Application In Synthesis of [ 135875-10-4 ]

* 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.

  • Upstream synthesis route of [ 135875-10-4 ]
  • Downstream synthetic route of [ 135875-10-4 ]

[ 135875-10-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 29518-68-1 ]
  • [ 106-93-4 ]
  • [ 135875-10-4 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1991, p. 255 - 259
  • 2
  • [ 95-54-5 ]
  • [ 135875-10-4 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1991, p. 255 - 259
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