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[ CAS No. 2675-79-8 ] {[proInfo.proName]}

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Chemical Structure| 2675-79-8
Chemical Structure| 2675-79-8
Structure of 2675-79-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2675-79-8 ]

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Product Details of [ 2675-79-8 ]

CAS No. :2675-79-8 MDL No. :MFCD00017169
Formula : C9H11BrO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XAOOZMATJDXDQJ-UHFFFAOYSA-N
M.W : 247.09 Pubchem ID :75885
Synonyms :

Calculated chemistry of [ 2675-79-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.62
TPSA : 27.69 ?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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 2.47
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.17
Solubility : 0.169 mg/ml ; 0.000682 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.348 mg/ml ; 0.00141 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.64
Solubility : 0.0569 mg/ml ; 0.00023 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 2675-79-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280 UN#:
Hazard Statements:H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2675-79-8 ]

* 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 [ 2675-79-8 ]

[ 2675-79-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 2478-38-8 ]
  • [ 2675-79-8 ]
  • [ 51318-79-7 ]
  • 2
  • [ 1006-68-4 ]
  • [ 2675-79-8 ]
  • [ 1019107-63-1 ]
  • 3
  • [ 6342-80-9 ]
  • [ 2675-79-8 ]
  • 4,5-dimethoxy-1-(3',4',5'-trimethoxyphenyl)-2,3-dihydro-1H-inden-1-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% 5-Bromo-1,2,3-trimethoxybenzene (1.60 g, 6.47 mmol) was dissolved in THF (50 mL) and cooled to -78 C. n-BuLi (2.7 mL, 6.8 mmol) was added dropwise, and the reaction mixture was stirred for 1 h. Ketone 11 (0.92 g, 4.79 mmol) was dissolved in THF (10 mL) and added dropwise to the reaction flask, and the mixture was stirred for 12 h while warming to room temperature, at which time it was washed with water, extracted with EtOAc (3*30 mL), dried over sodium sulfate, concentrated, and purified by flash chromatography using a prepacked 50 g silica column [solvent A: EtOAc; solvent B: hexane; gradient: 10% A/90% B (1 CV), 10% A/90% B?80% A/20% B (10 CV), 80% A/20% B (1 CV); flow rate: 50 mL/min; monitored at 254 nm and 280 nm] to afford tertiary alcohol 25 (1.221 g, 3.39 mmol, 71%) as an orange oil. NMR data was collected after the subsequent step.
  • 4
  • [ 2675-79-8 ]
  • [ 3282-99-3 ]
  • C54H62N2O12 [ No CAS ]
YieldReaction ConditionsOperation in experiment
71.9% With tris-(dibenzylideneacetone)dipalladium(0); potassium tert-butylate; tri tert-butylphosphoniumtetrafluoroborate; In toluene; at 100 - 108℃; for 8h;Inert atmosphere; The reaction route is as follows:250mL three-necked flask was added 2.71g (0.01mol)1,1-bis (4-aminophenyl) cyclohexane,11.31 g (0.046 mol) of 3,4,5-trimethoxybenzene,5.71 g (0.051 mol) potassium t-butoxide,54.2 g toluene.Under nitrogen atmosphere, 0.373 g (4.1 10-4 mol) of Pd2 (dba) 3,0.236 g (8.1 × 10 -4 mol) (t-Bu) 3PH · BF 4,The temperature was raised to 100 C to 108 C and refluxed for 8 hours.Completed the reaction,Add 50g water twice,Dried over anhydrous sodium sulfate,Decompression solvent was brown viscous liquid.The above crude product was treated with THF,Ethyl acetate (mass ratio of 5: 5) recrystallization,6.8g white powder was obtained,Yield: 71.9%.
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