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[ CAS No. 7463-51-6 ] {[proInfo.proName]}

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Chemical Structure| 7463-51-6
Chemical Structure| 7463-51-6
Structure of 7463-51-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 7463-51-6 ]

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Product Details of [ 7463-51-6 ]

CAS No. :7463-51-6 MDL No. :MFCD00002315
Formula : C8H9BrO Boiling Point : No data available
Linear Structure Formula :- InChI Key :WMUWDPLTTLJNPE-UHFFFAOYSA-N
M.W : 201.06 Pubchem ID :81970
Synonyms :

Calculated chemistry of [ 7463-51-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.1
TPSA : 20.23 ?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) : -5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 3.33
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 2.94
Consensus Log Po/w : 2.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.63
Solubility : 0.0473 mg/ml ; 0.000235 mol/l
Class : Soluble
Log S (Ali) : -3.43
Solubility : 0.0744 mg/ml ; 0.00037 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.45
Solubility : 0.0707 mg/ml ; 0.000352 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.09

Safety of [ 7463-51-6 ]

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

Application In Synthesis of [ 7463-51-6 ]

* 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 [ 7463-51-6 ]

[ 7463-51-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 7463-51-6 ]
  • [ 131184-73-1 ]
  • [ 1194551-84-2 ]
  • 2
  • [ 78385-26-9 ]
  • [ 7463-51-6 ]
  • [ 1458652-56-6 ]
YieldReaction ConditionsOperation in experiment
3.5 g With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 12h; Step 1: 3-((4-Bromo-3,5-dimethylphenoxy)methyl)-3-methyloxetane To a solution of 4-bromo-3,5-dimethylphenol (3.0 g) and K2CO3 (5.5 g) in N,N-dimethylformamide (10 mL) is added <strong>[78385-26-9]3-(bromomethyl)-3-methyloxetane</strong> (2.95 g). The mixture is stirred for 12 hours at room temperature and then partitioned between saturated aqueous NaHCO3 solution and ethyl acetate. The aqueous phase is extracted with ethyl acetate and the combined organic phases are dried (MgSO4). The solvent is evaporated and the residue is chromatographed on silica gel (cyclohexane/ethyl acetate 100:0?70:30) to give the title compound. Yield: 3.5 g; LC (method 4): tR=1.81 min; Mass spectrum (ESI+): m/z=285 [M+H]+.
3.5 g With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 12h; To a solution of 4-bromo-3,5-dimethylphenol (3.0 g) and K2CO3 (5.5 g) in N,N- dimethylformamide (10 mL) is added <strong>[78385-26-9]3-(bromomethyl)-3-methyloxetane</strong> (2.95 g). The mixture is stirred for 12 hours at room temperature and then partitioned between saturated aqueous NaHCO3 solution and ethyl acetate. The aqueous phase is extracted with ethyl acetate and the combined organic phases are dried (MgSO4). The solvent is evaporated and the residue is chromatographed on silica gel (cyclohexane/ethyl acetate 100:0?70:30) to give the title compound. Yield: 3.5 g; LC (method 4): tR = 1 .81 min; Mass spectrum (ESI+): m/z = 285 [M+H]+.
3.5 g With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 12h; To a solution of 4-bromo-3,5-dimethylphenol (3.0 g) and K2CO3 (5.5 g) in N,N- dimethylformamide (10 mL) is added <strong>[78385-26-9]3-(bromomethyl)-3-methyloxetane</strong> (2.95 g). The mixture is stirred for 12 hours at room temperature and then partitioned between saturated aqueous NaHCO3 solution and ethyl acetate. The aqueous phase is extracted with ethyl acetate and the combined organic phases are dried (MgSO4). The solvent is evaporated and the residue is chromatographed on sil ica gel (cyclohexane/ethyl acetate 100:0?70:30) to give the title compound. Yield: 3.5 g; LC (method 4): tR = 1 .81 min; Mass spectrum (ESI+): m/z = 285 [M+H]+.
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