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[ CAS No. 4393-09-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4393-09-3
Chemical Structure| 4393-09-3
Chemical Structure| 4393-09-3
Structure of 4393-09-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4393-09-3 ]

CAS No. :4393-09-3 MDL No. :MFCD00052392
Formula : C9H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LVMPWFJVYMXSNY-UHFFFAOYSA-N
M.W : 167.21 Pubchem ID :78106
Synonyms :

Calculated chemistry of [ 4393-09-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.1
TPSA : 44.48 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 0.6
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 1.44
Consensus Log Po/w : 1.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.43
Solubility : 6.26 mg/ml ; 0.0374 mol/l
Class : Very soluble
Log S (Ali) : -1.11
Solubility : 13.0 mg/ml ; 0.078 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.341 mg/ml ; 0.00204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 4393-09-3 ]

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

Application In Synthesis of [ 4393-09-3 ]

* 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 [ 4393-09-3 ]
  • Downstream synthetic route of [ 4393-09-3 ]

[ 4393-09-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 86-51-1 ]
  • [ 4393-09-3 ]
Reference: [1] Patent: WO2006/61140, 2006, A2, . Location in patent: Page/Page column 25; 26
  • 2
  • [ 5653-62-3 ]
  • [ 4393-09-3 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1981, vol. 70, # 7, p. 806 - 808
  • 3
  • [ 5470-95-1 ]
  • [ 4393-09-3 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1911, vol. <4>9, p. 936
[2] Tetrahedron Letters, 1987, vol. 28, # 40, p. 4737 - 4740
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