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[ CAS No. 406482-22-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 406482-22-2
Chemical Structure| 406482-22-2
Structure of 406482-22-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 406482-22-2 ]

CAS No. :406482-22-2 MDL No. :MFCD07368017
Formula : C7H5BrF2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :VZMFIPVRFWZDPI-UHFFFAOYSA-N
M.W : 223.01 Pubchem ID :21646800
Synonyms :

Calculated chemistry of [ 406482-22-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.55
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 3.58
Log Po/w (MLOGP) : 3.41
Log Po/w (SILICOS-IT) : 3.34
Consensus Log Po/w : 3.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.107 mg/ml ; 0.000481 mol/l
Class : Soluble
Log S (Ali) : -2.64
Solubility : 0.511 mg/ml ; 0.00229 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.94
Solubility : 0.0254 mg/ml ; 0.000114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 406482-22-2 ]

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

Application In Synthesis of [ 406482-22-2 ]

* 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 [ 406482-22-2 ]

[ 406482-22-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 134364-69-5 ]
  • [ 406482-22-2 ]
YieldReaction ConditionsOperation in experiment
With bromine; triethylamine; In dichloromethane; at 0 - 20℃; for 1.33333h; Step 2) 2.Og 3-Isobutoxy-4,5,6,6a-tetrahydro-3aH-pentalen-l -one was dissolved in 40 ml DCM. 2.47g Br2 was added drop wise and the mixture was stirred at rt for 20 min. The reaction mixture was cooled to O0C and 3.12 g TEA was slowly added. The cooling bath was removed and the mixture was stirred at rt for 1 h. Filtration and concentration gave a crude product which was purified on silica using 2% MeOH in DCM to produce 2.26 g l-Bromo-2,3-difluoro-4-methoxy-benzene.
  • 2
  • [ 406482-22-2 ]
  • [ 1104635-14-4 ]
  • [ 1104635-16-6 ]
YieldReaction ConditionsOperation in experiment
Step 3 ) n-BuLi (1.1 eq) was added to a solution of 40 mg l-Bromo-2,3-difluoro-4-methoxy-benzene in 5 ml dry ether at -78C under N2. 440 mg (1.61 mmol) 2-Bromo-3-isobutoxy-4,5,6,6a-tetrahydro-3aH- pentalen-1-one dissolved in 5 ml dry ether and cooled to -78C was added drop wise. The mixture was stirred under N2 and the temperature was slowly raised overnight. The reaction was quenched with 10 ml water followed by 10 ml HCl (2N). The aqueous mixture was extracted with ether 3x and the combined organic layers were washed with brine and dried over Na2SO4. Concentration followed by purification on silica using a ether/n-heptane (1 :9-2:8) gradient afforded 390 mg 2-Bromo-3-(2,3-difluoro-4-methoxy- phenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-l-one as a clear oil which solidified after a while.
  • 3
  • [ 144292-32-0 ]
  • [ 77-78-1 ]
  • [ 406482-22-2 ]
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