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[ CAS No. 2065-66-9 ] {[proInfo.proName]}

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Chemical Structure| 2065-66-9
Chemical Structure| 2065-66-9
Structure of 2065-66-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2065-66-9 ]

CAS No. :2065-66-9 MDL No. :MFCD00066175
Formula : C19H18IP Boiling Point : -
Linear Structure Formula :[CH3P(C6H5)3]I InChI Key :JNMIXMFEVJHFNY-UHFFFAOYSA-M
M.W : 404.22 Pubchem ID :638159
Synonyms :

Calculated chemistry of [ 2065-66-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.05
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 105.03
TPSA : 13.59 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.65
Log Po/w (XLOGP3) : 4.26
Log Po/w (WLOGP) : 0.61
Log Po/w (MLOGP) : 5.85
Log Po/w (SILICOS-IT) : 4.74
Consensus Log Po/w : 3.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.47
Solubility : 0.00138 mg/ml ; 0.00000342 mol/l
Class : Moderately soluble
Log S (Ali) : -4.26
Solubility : 0.0224 mg/ml ; 0.0000553 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.93
Solubility : 0.00000475 mg/ml ; 0.0000000117 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.53

Safety of [ 2065-66-9 ]

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 [ 2065-66-9 ]

* 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 [ 2065-66-9 ]
  • Downstream synthetic route of [ 2065-66-9 ]

[ 2065-66-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2065-66-9 ]
  • [ 98977-36-7 ]
  • [ 276872-89-0 ]
Reference: [1] Patent: US2009/275585, 2009, A1, . Location in patent: Page/Page column 13; 17
[2] Patent: EP2241569, 2010, A1, . Location in patent: Page/Page column 28-29
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