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[ CAS No. 73108-76-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 73108-76-6
Chemical Structure| 73108-76-6
Chemical Structure| 73108-76-6
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Product Details of [ 73108-76-6 ]

CAS No. :73108-76-6 MDL No. :MFCD15143579
Formula : C10H8ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :DCEZIJRNCUFBBA-UHFFFAOYSA-N
M.W : 193.63 Pubchem ID :5251046
Synonyms :

Calculated chemistry of [ 73108-76-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.54
TPSA : 32.86 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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.33
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 2.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.162 mg/ml ; 0.000836 mol/l
Class : Soluble
Log S (Ali) : -2.66
Solubility : 0.424 mg/ml ; 0.00219 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.61
Solubility : 0.00471 mg/ml ; 0.0000243 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 73108-76-6 ]

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 [ 73108-76-6 ]

* 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 [ 73108-76-6 ]

[ 73108-76-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 87-60-5 ]
  • [ 73108-76-6 ]
Reference: [1] Organic Process Research and Development, 2017, vol. 21, # 7, p. 1003 - 1011
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