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[ CAS No. 36316-88-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 36316-88-8
Chemical Structure| 36316-88-8
Chemical Structure| 36316-88-8
Structure of 36316-88-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 36316-88-8 ]

CAS No. :36316-88-8 MDL No. :MFCD17012279
Formula : C10H6I2 Boiling Point : -
Linear Structure Formula :- InChI Key :JEVDBSPYZIVTGM-UHFFFAOYSA-N
M.W : 379.96 Pubchem ID :118948
Synonyms :

Calculated chemistry of [ 36316-88-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 69.38
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.72
Log Po/w (XLOGP3) : 4.88
Log Po/w (WLOGP) : 4.05
Log Po/w (MLOGP) : 4.99
Log Po/w (SILICOS-IT) : 4.9
Consensus Log Po/w : 4.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.89
Solubility : 0.000493 mg/ml ; 0.0000013 mol/l
Class : Moderately soluble
Log S (Ali) : -4.62
Solubility : 0.00922 mg/ml ; 0.0000243 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.91
Solubility : 0.000466 mg/ml ; 0.00000123 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.34

Safety of [ 36316-88-8 ]

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

Application In Synthesis of [ 36316-88-8 ]

* 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 [ 36316-88-8 ]
  • Downstream synthetic route of [ 36316-88-8 ]

[ 36316-88-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 91-20-3 ]
  • [ 612-55-5 ]
  • [ 90-14-2 ]
  • [ 36316-88-8 ]
Reference: [1] Journal of Catalysis, 1994, vol. 147, # 1, p. 186 - 198
[2] Journal of Catalysis, 1994, vol. 147, # 1, p. 186 - 198
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