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[ CAS No. 18282-40-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 18282-40-1
Chemical Structure| 18282-40-1
Chemical Structure| 18282-40-1
Structure of 18282-40-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 18282-40-1 ]

CAS No. :18282-40-1 MDL No. :MFCD00040871
Formula : C8H9I Boiling Point : -
Linear Structure Formula :- InChI Key :ZEJZDNMOGNUIHL-UHFFFAOYSA-N
M.W : 232.06 Pubchem ID :140367
Synonyms :

Calculated chemistry of [ 18282-40-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.93
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 3.82
Log Po/w (WLOGP) : 2.85
Log Po/w (MLOGP) : 3.83
Log Po/w (SILICOS-IT) : 3.61
Consensus Log Po/w : 3.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.11
Solubility : 0.0179 mg/ml ; 0.0000771 mol/l
Class : Moderately soluble
Log S (Ali) : -3.52
Solubility : 0.0709 mg/ml ; 0.000305 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.15
Solubility : 0.0166 mg/ml ; 0.0000714 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.44

Safety of [ 18282-40-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 18282-40-1 ]

* 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 [ 18282-40-1 ]
  • Downstream synthetic route of [ 18282-40-1 ]

[ 18282-40-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 100-41-4 ]
  • [ 25309-64-2 ]
  • [ 18282-40-1 ]
Reference: [1] Russian Journal of Organic Chemistry, 2000, vol. 36, # 5, p. 666 - 670
[2] Organic Process Research and Development, 2008, vol. 12, # 6, p. 1130 - 1136
  • 2
  • [ 100-41-4 ]
  • [ 7664-93-9 ]
  • [ 7553-56-2 ]
  • [ 7697-37-2 ]
  • [ 64-19-7 ]
  • [ 25309-64-2 ]
  • [ 18282-40-1 ]
Reference: [1] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1957, p. 840,841, 846; engl. Ausg. S. 861, 862, 865
  • 3
  • [ 18282-40-1 ]
  • [ 3930-83-4 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 4, p. 784 - 787
  • 4
  • [ 18282-40-1 ]
  • [ 113258-84-7 ]
  • [ 2142-70-3 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 4, p. 784 - 787
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