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[ CAS No. 893423-62-6 ] {[proInfo.proName]}

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Chemical Structure| 893423-62-6
Chemical Structure| 893423-62-6
Structure of 893423-62-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 893423-62-6 ]

CAS No. :893423-62-6 MDL No. :MFCD16659013
Formula : C11H13ClN2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :YNHFPXDHWTUUCL-UHFFFAOYSA-N
M.W : 256.69 Pubchem ID :52987944
Synonyms :

Calculated chemistry of [ 893423-62-6 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.88
TPSA : 68.29 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 1.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.348 mg/ml ; 0.00135 mol/l
Class : Soluble
Log S (Ali) : -3.47
Solubility : 0.0879 mg/ml ; 0.000342 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.0732 mg/ml ; 0.000285 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.25

Safety of [ 893423-62-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 893423-62-6 ]

* 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 [ 893423-62-6 ]
  • Downstream synthetic route of [ 893423-62-6 ]

[ 893423-62-6 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 68-12-2 ]
  • [ 893423-62-6 ]
Reference: [1] Patent: WO2006/91395, 2006, A2, . Location in patent: Page/Page column 40-41
[2] Patent: WO2006/110638, 2006, A2, . Location in patent: Page/Page column 37; 38
  • 2
  • [ 234108-73-7 ]
  • [ 68-12-2 ]
  • [ 893423-62-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 11, p. 3178 - 3182
[2] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 14, p. 4186 - 4190
[3] Patent: WO2006/135627, 2006, A2, . Location in patent: Page/Page column 79-80
  • 3
  • [ 68-12-2 ]
  • [ 893423-62-6 ]
Reference: [1] Patent: WO2006/65601, 2006, A2, . Location in patent: Page/Page column 42-43; 55
  • 4
  • [ 234108-73-7 ]
  • [ 594-19-4 ]
  • [ 893423-62-6 ]
Reference: [1] Patent: WO2006/135627, 2006, A2, . Location in patent: Page/Page column 88-89
  • 5
  • [ 14432-12-3 ]
  • [ 24424-99-5 ]
  • [ 68-12-2 ]
  • [ 893423-62-6 ]
Reference: [1] Patent: WO2005/100356, 2005, A1, . Location in patent: Page/Page column 47
  • 6
  • [ 14432-12-3 ]
  • [ 893423-62-6 ]
Reference: [1] Patent: WO2006/135627, 2006, A2,
[2] Patent: WO2006/135627, 2006, A2,
  • 7
  • [ 24424-99-5 ]
  • [ 893423-62-6 ]
Reference: [1] Patent: WO2006/135627, 2006, A2,
[2] Patent: WO2006/135627, 2006, A2,
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