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[ CAS No. 848133-76-6 ] {[proInfo.proName]}

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Chemical Structure| 848133-76-6
Chemical Structure| 848133-76-6
Structure of 848133-76-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 848133-76-6 ]

CAS No. :848133-76-6 MDL No. :MFCD09263704
Formula : C14H12ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XDXGFTCQRAQEEG-UHFFFAOYSA-N
M.W : 289.72 Pubchem ID :11358234
Synonyms :

Calculated chemistry of [ 848133-76-6 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.21
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 77.08
TPSA : 75.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.268 mg/ml ; 0.000925 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.162 mg/ml ; 0.000558 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.32
Solubility : 0.0014 mg/ml ; 0.00000482 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.13

Safety of [ 848133-76-6 ]

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 [ 848133-76-6 ]

* 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 [ 848133-76-6 ]
  • Downstream synthetic route of [ 848133-76-6 ]

[ 848133-76-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 524955-09-7 ]
  • [ 848133-76-6 ]
  • [ 848139-78-6 ]
Reference: [1] Patent: WO2010/151710, 2010, A2, . Location in patent: Page/Page column 33
  • 2
  • [ 848133-76-6 ]
  • [ 848139-78-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 5, p. 2251 - 2264
[2] Research on Chemical Intermediates, 2013, vol. 39, # 7, p. 3105 - 3110
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