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[ CAS No. 26272-85-5 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 26272-85-5
Chemical Structure| 26272-85-5
Structure of 26272-85-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 26272-85-5 ]

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Product Details of [ 26272-85-5 ]

CAS No. :26272-85-5 MDL No. :MFCD08544403
Formula : C3H5IO Boiling Point : -
Linear Structure Formula :- InChI Key :KBEIFKMKVCDETC-UHFFFAOYSA-N
M.W : 183.98 Pubchem ID :13356686
Synonyms :

Calculated chemistry of [ 26272-85-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 28.47
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 0.82
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 1.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.52
Solubility : 5.52 mg/ml ; 0.03 mol/l
Class : Very soluble
Log S (Ali) : -0.64
Solubility : 42.4 mg/ml ; 0.23 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.17
Solubility : 12.4 mg/ml ; 0.0676 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 26272-85-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P242-P261-P264-P271-P280-P304+P340-P305+P351+P338-P312-P363-P370+P378-P403+P233-P501 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 26272-85-5 ]

* 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 [ 26272-85-5 ]

[ 26272-85-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 26272-85-5 ]
  • [ 22300-52-3 ]
  • C5H5Br2N3O [ No CAS ]
  • 2
  • [ 26272-85-5 ]
  • [ 4522-35-4 ]
  • 3-iodo-1-(oxetan-3-yl)-1H-pyrazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
414 mg With sodium hexamethyldisilazane; In tetrahydrofuran; N,N-dimethyl-formamide; at 45℃; for 76h;Cooling with ice; <strong>[4522-35-4]3-iodo-1H-pyrazole</strong> (503 mg, 2.6 mmol) was added as a solution in DMF (1 mL) to a 1.0 M THF solution of NaHMDS (2.9 mL, 2.9 mmol) that had been pre-cooled in an ice water bath. Additional portions of DMF (2×1 mL) were used to ensure complete transfer. 3-iodooxetane (0.41 mL, 4.7 mmol) was added in one portion and the reaction mixture was allowed to warm to r.t. After 1 h, the reaction mixture was heated to 45 C. and allowed to stir for an additional 75 h. The mixture was cooled and diluted with EtOAc, and water. The aqueous phase was extracted with EtOAc. The combined organic phase was washed with water and were dried over Na2SO4, filtered and concentrated to afford a crude residue that was purified by silica gel chromatography (0-30% EtOAc in hexanes) to provide 3-iodo-1-(oxetan-3-yl)-1H-pyrazole 7.53 (414 mg). Regiochemistry was confirmed as drawn via NOE studies.
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[ 26272-85-5 ]

Aliphatic Heterocycles

Chemical Structure| 873063-62-8

[ 873063-62-8 ]

(R)-3-Iodotetrahydrofuran

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