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[ CAS No. 432022-88-3 ] {[proInfo.proName]}

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Chemical Structure| 432022-88-3
Chemical Structure| 432022-88-3
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Product Details of [ 432022-88-3 ]

CAS No. :432022-88-3 MDL No. :MFCD09833419
Formula : C10H11BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :TZQNPDBABLCTGL-UHFFFAOYSA-N
M.W : 243.10 Pubchem ID :24820334
Synonyms :

Calculated chemistry of [ 432022-88-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.35
TPSA : 26.3 Ų

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) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.75
Log Po/w (XLOGP3) : 3.2
Log Po/w (WLOGP) : 2.85
Log Po/w (MLOGP) : 3.25
Log Po/w (SILICOS-IT) : 3.33
Consensus Log Po/w : 3.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.065 mg/ml ; 0.000267 mol/l
Class : Soluble
Log S (Ali) : -3.42
Solubility : 0.0915 mg/ml ; 0.000377 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.11
Solubility : 0.019 mg/ml ; 0.0000782 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 432022-88-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 432022-88-3 ]

* 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 [ 432022-88-3 ]
  • Downstream synthetic route of [ 432022-88-3 ]

[ 432022-88-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 67-56-1 ]
  • [ 400822-47-1 ]
  • [ 432022-88-3 ]
YieldReaction ConditionsOperation in experiment
84%
Stage #1: at 50℃;
Stage #2: With tert.-butylhydroperoxide In methanol for 24 h; Reflux
To a 250 mL flask was added compound 2 (4.0 g,19 mmol), MeOH (100 mL) and KI (623 mg, 3.8 mmol). The mixturewas stirred at 50 °C before t-BuOOH (3.9 mL, 70percent (aq), 28 mmol) wasadded dropwise over 30 min. Then the mixture was refluxed for 24 h.After cooling to room temperature, saturated Na2S2O3 (aq) was added.The mixture was extracted with ethyl acetate, dried over anhydrousNa2SO4 and evaporated in vacuo. The residue was purified by columnchromatography on silica gel with petroleum ether/ethyl acetate (15:1,v/v) to afford compound 3 as a white solid (3.8 g, 84percent). 1H NMR(400 MHz, CDCl3) δ 7.73 (s, 2H), 3.90 (s, 3H), 2.46 (s, 6H).
Reference: [1] Dyes and Pigments, 2018, vol. 155, p. 323 - 331
  • 2
  • [ 3095-48-5 ]
  • [ 432022-88-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 24, p. 6707 - 6713
  • 3
  • [ 100189-84-2 ]
  • [ 432022-88-3 ]
Reference: [1] Dyes and Pigments, 2018, vol. 155, p. 323 - 331
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