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[ CAS No. 5162-03-8 ] {[proInfo.proName]}

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Chemical Structure| 5162-03-8
Chemical Structure| 5162-03-8
Structure of 5162-03-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5162-03-8 ]

CAS No. :5162-03-8 MDL No. :MFCD00000558
Formula : C13H9ClO Boiling Point : -
Linear Structure Formula :- InChI Key :VMHYWKBKHMYRNF-UHFFFAOYSA-N
M.W : 216.66 Pubchem ID :78838
Synonyms :

Calculated chemistry of [ 5162-03-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.33
TPSA : 17.07 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) : -4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 3.95
Log Po/w (WLOGP) : 3.57
Log Po/w (MLOGP) : 3.53
Log Po/w (SILICOS-IT) : 4.04
Consensus Log Po/w : 3.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.13
Solubility : 0.016 mg/ml ; 0.0000738 mol/l
Class : Moderately soluble
Log S (Ali) : -4.01
Solubility : 0.0212 mg/ml ; 0.000098 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.49
Solubility : 0.000708 mg/ml ; 0.00000327 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.54

Safety of [ 5162-03-8 ]

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 [ 5162-03-8 ]

* 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 [ 5162-03-8 ]
  • Downstream synthetic route of [ 5162-03-8 ]

[ 5162-03-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 75-61-6 ]
  • [ 5162-03-8 ]
  • [ 727-99-1 ]
  • [ 133391-53-4 ]
Reference: [1] Journal of Fluorine Chemistry, 1990, vol. 50, # 3, p. 411 - 426
[2] Journal of Fluorine Chemistry, 1990, vol. 50, # 3, p. 411 - 426
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