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[ CAS No. 116632-41-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 116632-41-8
Chemical Structure| 116632-41-8
Chemical Structure| 116632-41-8
Structure of 116632-41-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 116632-41-8 ]

CAS No. :116632-41-8 MDL No. :MFCD03093903
Formula : C7H6ClI Boiling Point : -
Linear Structure Formula :- InChI Key :MMBDKGFWRIYSRD-UHFFFAOYSA-N
M.W : 252.48 Pubchem ID :4200996
Synonyms :

Calculated chemistry of [ 116632-41-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.13
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 4.12
Log Po/w (WLOGP) : 3.25
Log Po/w (MLOGP) : 4.1
Log Po/w (SILICOS-IT) : 3.91
Consensus Log Po/w : 3.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.49
Solubility : 0.00809 mg/ml ; 0.000032 mol/l
Class : Moderately soluble
Log S (Ali) : -3.83
Solubility : 0.0376 mg/ml ; 0.000149 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.36
Solubility : 0.0111 mg/ml ; 0.0000442 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 116632-41-8 ]

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 [ 116632-41-8 ]

* 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 [ 116632-41-8 ]
  • Downstream synthetic route of [ 116632-41-8 ]

[ 116632-41-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 95-49-8 ]
  • [ 116632-41-8 ]
Reference: [1] Journal of the Indian Chemical Society, 1934, vol. 11, p. 293
  • 2
  • [ 13290-74-9 ]
  • [ 116632-41-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1873, vol. 168, p. 210
  • 3
  • [ 7149-75-9 ]
  • [ 116632-41-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1873, vol. 168, p. 210
  • 4
  • [ 95-49-8 ]
  • [ 7553-56-2 ]
  • [ 7697-37-2 ]
  • [ 64-19-7 ]
  • [ 116632-41-8 ]
Reference: [1] Journal of the Indian Chemical Society, 1934, vol. 11, p. 293
  • 5
  • [ 116632-41-8 ]
  • [ 4387-31-9 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 26, p. 3164 - 3167
  • 6
  • [ 121-43-7 ]
  • [ 116632-41-8 ]
  • [ 161950-10-3 ]
Reference: [1] Patent: US5783522, 1998, A,
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