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[ CAS No. 85654-74-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 85654-74-6
Chemical Structure| 85654-74-6
Chemical Structure| 85654-74-6
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Product Details of [ 85654-74-6 ]

CAS No. :85654-74-6 MDL No. :MFCD06202850
Formula : C9H12ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :LVBDXEHADBXLTR-UHFFFAOYSA-N
M.W : 185.65 Pubchem ID :55255091
Synonyms :

Calculated chemistry of [ 85654-74-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.79
TPSA : 23.47 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 2.04
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 1.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.568 mg/ml ; 0.00306 mol/l
Class : Soluble
Log S (Ali) : -2.16
Solubility : 1.28 mg/ml ; 0.0069 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.206 mg/ml ; 0.00111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 85654-74-6 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 85654-74-6 ]

* 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.

  • Downstream synthetic route of [ 85654-74-6 ]

[ 85654-74-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 50-00-0 ]
  • [ 6848-13-1 ]
  • [ 85654-74-6 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride
  • 2
  • [ 7647-01-0 ]
  • [ 6848-13-1 ]
  • [ 85654-74-6 ]
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