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[ CAS No. 115666-46-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 115666-46-1
Chemical Structure| 115666-46-1
Structure of 115666-46-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 115666-46-1 ]

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Product Details of [ 115666-46-1 ]

CAS No. :115666-46-1 MDL No. :MFCD07371641
Formula : C8H8IN Boiling Point : -
Linear Structure Formula :- InChI Key :KGCBZEKELZUOFI-UHFFFAOYSA-N
M.W : 245.06 Pubchem ID :11615696
Synonyms :

Calculated chemistry of [ 115666-46-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.25
TPSA : 12.03 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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : 2.64
Log Po/w (SILICOS-IT) : 3.18
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.09 mg/ml ; 0.000367 mol/l
Class : Soluble
Log S (Ali) : -2.49
Solubility : 0.79 mg/ml ; 0.00322 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0271 mg/ml ; 0.000111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 115666-46-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 115666-46-1 ]

* 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 [ 115666-46-1 ]
  • Downstream synthetic route of [ 115666-46-1 ]

[ 115666-46-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 115666-46-1 ]
  • [ 115666-47-2 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2005, vol. 53, # 10, p. 1277 - 1290
[2] Heterocycles, 1987, vol. 26, # 11, p. 2817 - 2822
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