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[ CAS No. 24566-95-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 24566-95-8
Chemical Structure| 24566-95-8
Chemical Structure| 24566-95-8
Structure of 24566-95-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 24566-95-8 ]

CAS No. :24566-95-8 MDL No. :MFCD00036060
Formula : C9H18N2O Boiling Point : -
Linear Structure Formula :- InChI Key :IZYZHQOYVLYGRW-UHFFFAOYSA-N
M.W : 170.25 Pubchem ID :90542
Synonyms :

Calculated chemistry of [ 24566-95-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.98
TPSA : 46.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : -0.3
Log Po/w (WLOGP) : 0.36
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 0.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.51
Solubility : 52.8 mg/ml ; 0.31 mol/l
Class : Very soluble
Log S (Ali) : -0.21
Solubility : 104.0 mg/ml ; 0.613 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.62
Solubility : 4.07 mg/ml ; 0.0239 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 24566-95-8 ]

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

Application In Synthesis of [ 24566-95-8 ]

* 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 [ 24566-95-8 ]
  • Downstream synthetic route of [ 24566-95-8 ]

[ 24566-95-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 7336-15-4 ]
  • [ 24566-95-8 ]
Reference: [1] Synthetic Communications, 1993, vol. 23, # 22, p. 3191 - 3194
  • 2
  • [ 6674-22-2 ]
  • [ 24566-95-8 ]
Reference: [1] Helvetica Chimica Acta, 1981, vol. 64, # 2, p. 399 - 406
[2] Journal of the Chemical Society - Perkin Transactions 1, 1999, # 6, p. 705 - 714
[3] Amino Acids, 2011, vol. 40, # 1, p. 197 - 204
[4] Journal of Materials Chemistry A, 2018, vol. 6, # 26, p. 12637 - 12646
  • 3
  • [ 105-60-2 ]
  • [ 24566-95-8 ]
Reference: [1] Synthetic Communications, 1993, vol. 23, # 22, p. 3191 - 3194
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