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[ CAS No. 72229-07-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 72229-07-3
Chemical Structure| 72229-07-3
Chemical Structure| 72229-07-3
Structure of 72229-07-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 72229-07-3 ]

CAS No. :72229-07-3 MDL No. :MFCD22495173
Formula : C8H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :UWYCEOHZDOYNHX-UHFFFAOYSA-N
M.W : 172.18 Pubchem ID :274392
Synonyms :

Calculated chemistry of [ 72229-07-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.03
TPSA : 52.6 Ų

Pharmacokinetics

GI absorption : High
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) : -6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 0.54
Log Po/w (WLOGP) : 0.5
Log Po/w (MLOGP) : 0.54
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 0.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.92
Solubility : 20.8 mg/ml ; 0.121 mol/l
Class : Very soluble
Log S (Ali) : -1.22
Solubility : 10.5 mg/ml ; 0.0608 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.8
Solubility : 27.2 mg/ml ; 0.158 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.89

Safety of [ 72229-07-3 ]

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 [ 72229-07-3 ]

* 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 [ 72229-07-3 ]
  • Downstream synthetic route of [ 72229-07-3 ]

[ 72229-07-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 623-73-4 ]
  • [ 108-05-4 ]
  • [ 72229-07-3 ]
YieldReaction ConditionsOperation in experiment
86 % de With Cu exchanged bentonite In neat (no solvent) at 80℃; for 0.333333 h; Microwave irradiation General procedure: Method A (MWI): in this study a continuous focusedmicrowave (synthewave 402 apparatus with a max power of300 W) with refluxing and stirring option was used. Thereaction temperature was reached a target temperature after3min then maintained by device until the end of reaction.The temperature was detected by IR sensor.The mixture of the alkene (6 mmol) and the exchangedbentonite 50 mg was irradiated at 150 Watts to reach 80°C,in a quartz reactor ( = 1.8 cm). The temperature was maintainedfor 20 minutes and during that time, EDA (6 mmol) inalkene (6mmol) was added slowly by a syringe during 10min. When the reaction was complete, the crud mixture wasobtained after adding dichloromethane (3x20mL), filtrationand removal of the excess of alkene and solvent. The crudewas analyzed by 1H NMR and then the product is purified byshort-path distillation. The obtained cyclopropane is identifiedby 1H NMR, 13C NMR and mass spectra.
Reference: [1] Helvetica Chimica Acta, 1995, vol. 78, # 2, p. 459 - 470
[2] Journal of the American Chemical Society, 2002, vol. 124, # 6, p. 978 - 983
[3] Letters in Organic Chemistry, 2016, vol. 13, # 3, p. 217 - 223
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