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[ CAS No. 877399-29-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 877399-29-6
Chemical Structure| 877399-29-6
Chemical Structure| 877399-29-6
Structure of 877399-29-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 877399-29-6 ]

CAS No. :877399-29-6 MDL No. :MFCD17676517
Formula : C9H11BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :OBTNRJHVCRRFPZ-UHFFFAOYSA-N
M.W : 247.09 Pubchem ID :46941328
Synonyms :

Calculated chemistry of [ 877399-29-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.09
TPSA : 38.69 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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 1.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.635 mg/ml ; 0.00257 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 1.42 mg/ml ; 0.00573 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.108 mg/ml ; 0.000439 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 877399-29-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 877399-29-6 ]

* 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 [ 877399-29-6 ]

[ 877399-29-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 96-49-1 ]
  • [ 7368-78-7 ]
  • [ 877399-29-6 ]
YieldReaction ConditionsOperation in experiment
82.6% With potassium carbonate In toluene at 115℃; for 12h; 55 2-(4-bromo-2-methoxyphenoxy)ethanol (8a): Potassium carbonate (1.4 g, 10 mmol) was added to a solution of ethylene carbonate (1.8 g, 20 mmol) and 4-bromo-2-methoxyphenol (1.05 g, 5 mmol) in 5 mL of toluene under an inert atmosphere. The reaction was heated at 115° C. for 12 h. Water (50 mL) and ethyl acetate (2*100 mL) were added to the reaction mixture to stir. The organic layers were combined, dried, filtered, and evaporated to get a yellow oil residue. The residue was purified by flash chromatography (eluding with 40→45% EtOAc in hexanes) to give compound 8a as a light brown yellow oil (1 g; 4.13 mmol; 82.6% yield); MS (APCI) (M+H)+246. 1H NMR (400 MHz, chloroform-D) δ ppm 2.83 (t, J=6.3 Hz, 1H) 3.84 (s, 3H) 3.89-4.01 (m, 2H) 4.03-4.13 (m, 2H) 6.78 (d, J=8.3 Hz, 1H) 6.99 (d, 1H) 7.02 (d, 1H).
82.6% With potassium carbonate In toluene at 115℃; for 12h; 55 Potassium carbonate (1.4 g, 10 mmol) was added to a solution of ethylene carbonate (1.8 g, 20 mmol) and 4-bromo-2-methoxyphenol (1.05 g, 5 mmol) in 5 mL of toluene under an inert atmosphere. The reaction was heated at 115°C for 12 h. Water (50 mL) and ethyl acetate (2 x 100 mL) were added to the reaction mixture to stir. The organic layers were combined, dried, filtered, and evaporated to get a yellow oil residue. The residue was purified by flash chromatography (eluting with 40-»45% EtOAc in hexanes) to give compound 8a as a light brown yellowoil (1 g; 4.13 mmol; 82.6% yield); MS (APCI) (M+H)+ 246. 1H NMR (400 MHz, chloroform-D) Q ppm 2.83 (t, J=6.3 Hz, 1 H) 3.84 (s, 3 H) 3.89 - 4.01 (m, 2 H) 4.03 - 4.13 (m, 2 H) 6.78 (d, J=8.3 Hz, 1 H) 6.99 (d, 1 H) 7.02 (d, 1 H).
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