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[ CAS No. 14542-71-3 ] {[proInfo.proName]}

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Chemical Structure| 14542-71-3
Chemical Structure| 14542-71-3
Structure of 14542-71-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14542-71-3 ]

CAS No. :14542-71-3 MDL No. :MFCD00013526
Formula : C8H8Br2O Boiling Point : -
Linear Structure Formula :- InChI Key :BZRKRRXRNGVEIZ-UHFFFAOYSA-N
M.W : 279.96 Pubchem ID :84513
Synonyms :

Calculated chemistry of [ 14542-71-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.3
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.79
Log Po/w (XLOGP3) : 3.64
Log Po/w (WLOGP) : 3.53
Log Po/w (MLOGP) : 3.59
Log Po/w (SILICOS-IT) : 3.63
Consensus Log Po/w : 3.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.21
Solubility : 0.0174 mg/ml ; 0.0000621 mol/l
Class : Moderately soluble
Log S (Ali) : -3.52
Solubility : 0.0841 mg/ml ; 0.0003 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.61
Solubility : 0.00681 mg/ml ; 0.0000243 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 14542-71-3 ]

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

Application In Synthesis of [ 14542-71-3 ]

* 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 [ 14542-71-3 ]
  • Downstream synthetic route of [ 14542-71-3 ]

[ 14542-71-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 13979-81-2 ]
  • [ 77-78-1 ]
  • [ 14542-71-3 ]
YieldReaction ConditionsOperation in experiment
83% With sodium hydroxide In water at 35℃; for 1.5 h; Heating / reflux Stage 1 - 1 ,3-Dibromo-5-methoxy-2-methylbenzeneDimethyl sulfate (4.6 mL, 48 mmol) was added dropwise to a suspension of 3,5- dibromo-4-methylphenol (10.64 g, 40 mmol) and NaOH (2.08 g, 52 mmol) in water (50 mL) at such a rate as to maintain the temperature of the reaction mixture below 35 0C. After completion of the addition the reaction mixture wax refluxed for 1.5 hours. The reaction mixture was allowed to cool to room temperature and extracted with EtOAc (3x50 mL). The combined organic extracts were washed with a 2N NaOH solution (50 mL), brine (50 mL), dried (MgSO4), filtered and concentrated under reduced pressure to leave a yellow solid. Purification by column chromatography (10 percent EtOAc in heptane) afforded the title compound as a white solid (9.35 g, 83 percent yield). 1H NMR (300 MHz, CDCI3) 7.11 (2H1 s), 3.78 (3H, s), 2.51 (3H, s).
Reference: [1] Patent: WO2008/53158, 2008, A1, . Location in patent: Page/Page column 22
  • 2
  • [ 106-44-5 ]
  • [ 77-78-1 ]
  • [ 14542-71-3 ]
Reference: [1] Journal of the American Chemical Society, 1967, vol. 89, # 7, p. 1695 - 1704
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