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[ CAS No. 23088-24-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 23088-24-6
Chemical Structure| 23088-24-6
Chemical Structure| 23088-24-6
Structure of 23088-24-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 23088-24-6 ]

CAS No. :23088-24-6 MDL No. :MFCD08669502
Formula : C9H5N3 Boiling Point : -
Linear Structure Formula :- InChI Key :IFIJAECRUMYOAH-UHFFFAOYSA-N
M.W : 155.16 Pubchem ID :23273535
Synonyms :

Calculated chemistry of [ 23088-24-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.25
TPSA : 49.57 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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 1.01
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : 1.91
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.05
Solubility : 1.37 mg/ml ; 0.00881 mol/l
Class : Soluble
Log S (Ali) : -1.64
Solubility : 3.55 mg/ml ; 0.0229 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0619 mg/ml ; 0.000399 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 23088-24-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 23088-24-6 ]

* 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 [ 23088-24-6 ]
  • Downstream synthetic route of [ 23088-24-6 ]

[ 23088-24-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 6935-29-1 ]
  • [ 7677-24-9 ]
  • [ 91-19-0 ]
  • [ 1448-87-9 ]
  • [ 23088-24-6 ]
  • [ 77130-32-6 ]
  • [ 1196-57-2 ]
  • [ 7483-33-2 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 24, p. 7795 - 7804
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