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[ CAS No. 5159-41-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5159-41-1
Chemical Structure| 5159-41-1
Structure of 5159-41-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5159-41-1 ]

Related Doc. of [ 5159-41-1 ]

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Product Citations

Product Details of [ 5159-41-1 ]

CAS No. :5159-41-1 MDL No. :MFCD00004610
Formula : C7H7IO Boiling Point : No data available
Linear Structure Formula :- InChI Key :WZCXOBMFBKSSFA-UHFFFAOYSA-N
M.W : 234.03 Pubchem ID :107629
Synonyms :
Chemical Name :2-Iodobenzyl alcohol

Calculated chemistry of [ 5159-41-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.29
TPSA : 20.23 ?2

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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 2.66
Consensus Log Po/w : 2.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.253 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (Ali) : -2.03
Solubility : 2.18 mg/ml ; 0.00932 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.18
Solubility : 0.153 mg/ml ; 0.000655 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 5159-41-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5159-41-1 ]

* 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 [ 5159-41-1 ]

[ 5159-41-1 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 2480-23-1 ]
  • [ 5159-41-1 ]
  • [ 219644-99-2 ]
  • 2
  • [ 5918-93-4 ]
  • [ 5159-41-1 ]
  • 4-(2-(hydroxymethyl)phenyl)-1H-imidazol-2(3H)-one [ No CAS ]
  • 3
  • [ 1025707-93-0 ]
  • [ 5159-41-1 ]
  • [ 139697-95-3 ]
  • 4
  • [ 5159-41-1 ]
  • [ 26638-43-7 ]
  • methyl 2-(2-iodobenzyloxysulfonyl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
21% General procedure: To a suspension of NaH (60% dispersion in oil, 297 mg) in THF (7 mL), was added a solution of o-iodobenzyl alcohol (1,4 g, 6.0 mmol) in THF (12 mL). Effervescence occurred and the mixture was stirred at room temperature for 20 min. A solution of the arylsulfonyl chloride (9.0 mmol) in THF (10 mL) was added and the mixture stirred for 24 h. Water (30 mL) was added and the mixture extracted with ether (3 x 25 mL), dried (MgSO4) and the solvent evaporated. The residue was purified by column chromatography or crystallisation.
  • 5
  • [ 5159-41-1 ]
  • [ 26638-43-7 ]
  • [ 4445-34-5 ]
  • [ 38399-64-3 ]
  • 6
  • [ 5159-41-1 ]
  • [ 16619-14-0 ]
  • [ 14802-18-7 ]
  • [ 104014-46-2 ]
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