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[ CAS No. 91063-23-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 91063-23-9
Chemical Structure| 91063-23-9
Chemical Structure| 91063-23-9
Structure of 91063-23-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 91063-23-9 ]

CAS No. :91063-23-9 MDL No. :MFCD23701731
Formula : C11H9ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :SSJCZULJHDCPOB-UHFFFAOYSA-N
M.W : 220.66 Pubchem ID :13607724
Synonyms :

Calculated chemistry of [ 91063-23-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.09
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.02
TPSA : 35.01 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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 2.56
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 2.95
Consensus Log Po/w : 2.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.122 mg/ml ; 0.000551 mol/l
Class : Soluble
Log S (Ali) : -3.02
Solubility : 0.213 mg/ml ; 0.000965 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.94
Solubility : 0.00255 mg/ml ; 0.0000115 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 91063-23-9 ]

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 [ 91063-23-9 ]

* 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 [ 91063-23-9 ]
  • Downstream synthetic route of [ 91063-23-9 ]

[ 91063-23-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 114136-60-6 ]
  • [ 91063-23-9 ]
Reference: [1] Patent: US6537948, 2003, B1,
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