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[ CAS No. 2113-51-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2113-51-1
Chemical Structure| 2113-51-1
Structure of 2113-51-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2113-51-1 ]

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Product Details of [ 2113-51-1 ]

CAS No. :2113-51-1 MDL No. :MFCD00039396
Formula : C12H9I Boiling Point : -
Linear Structure Formula :- InChI Key :QFUYDAGNUJWBSM-UHFFFAOYSA-N
M.W : 280.10 Pubchem ID :75025
Synonyms :
Chemical Name :2-Iodo-1,1'-biphenyl

Calculated chemistry of [ 2113-51-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.6
TPSA : 0.0 ?2

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) : -5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.59
Log Po/w (XLOGP3) : 4.2
Log Po/w (WLOGP) : 3.96
Log Po/w (MLOGP) : 4.68
Log Po/w (SILICOS-IT) : 4.54
Consensus Log Po/w : 3.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.84
Solubility : 0.00405 mg/ml ; 0.0000145 mol/l
Class : Moderately soluble
Log S (Ali) : -3.91
Solubility : 0.0345 mg/ml ; 0.000123 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.86
Solubility : 0.000386 mg/ml ; 0.00000138 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 2113-51-1 ]

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 [ 2113-51-1 ]

* 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.

  • Downstream synthetic route of [ 2113-51-1 ]

[ 2113-51-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 626-44-8 ]
  • [ 2113-51-1 ]
  • [ 1165-57-7 ]
  • [ 5660-37-7 ]
  • [ 16322-10-4 ]
  • 3
  • [ 189999-35-7 ]
  • [ 99768-12-4 ]
  • [ 792-74-5 ]
  • [ 2113-51-1 ]
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Technical Information

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