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[ CAS No. 87417-71-8 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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3d Animation Molecule Structure of 87417-71-8
Chemical Structure| 87417-71-8
Chemical Structure| 87417-71-8
Structure of 87417-71-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 87417-71-8 ]

CAS No. :87417-71-8 MDL No. :MFCD03412453
Formula : C7H5Cl2F Boiling Point : -
Linear Structure Formula :- InChI Key :CMGAVHMLDNAXBU-UHFFFAOYSA-N
M.W : 179.02 Pubchem ID :14877933
Synonyms :

Calculated chemistry of [ 87417-71-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.17
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 3.29
Log Po/w (WLOGP) : 3.49
Log Po/w (MLOGP) : 3.95
Log Po/w (SILICOS-IT) : 3.85
Consensus Log Po/w : 3.36

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.4
Solubility : 0.0712 mg/ml ; 0.000398 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.194 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.31
Solubility : 0.00875 mg/ml ; 0.0000489 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 87417-71-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501 UN#:3265
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 87417-71-8 ]

* 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 [ 87417-71-8 ]

[ 87417-71-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 591-20-8 ]
  • [ 87417-71-8 ]
  • [ 1121604-61-2 ]
YieldReaction ConditionsOperation in experiment
68.9% With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 16h; Inert atmosphere; 7W.A Step A: Preparation of 1- [ (3-bromophenoxy) methyl] -4-chloro-2-fluoro-benzene A mixture of 4-chloro-1- (chloromethyl) -2-fluoro-benzene (2.00 g, 11.17 mmol) , 3-bromophenol (2, 2.13 g, 12.29 mmol) , and K2CO3(4.63 g, 33.52 mmol) in DMF (30 mL) was degassed and purged with N2for 3 times, and then the mixture was stirred at 20for 16 hr under N2atmosphere. The reaction mixture was diluted with H2O (100 mL) and extracted with EA (30mL *3) . The combined organic layers were washed with aqueous NaCl (20 mL) , dried with anhydrous Na2SO4, filtered, and concentrated under reduced pressure to give a residue. The residue was purified by column chromatography (SiO2, Petroleum ether/Ethyl acetate=0%to 20%) . 1- [ (3-bromophenoxy) methyl] -4-chloro-2-fluoro-benzene (2.43 g, 68.9%yield) was obtained as a white solid. 1H NMR (400 MHz, CDCl3) δ ppm 7.44 (t, J=8.00 Hz, 1 H) 7.09 -7.24 (m, 5 H) 6.87 -6.96 (m, 1 H) 5.07 (s, 2 H)
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