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[ CAS No. 886615-32-3 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 886615-32-3
Chemical Structure| 886615-32-3
Chemical Structure| 886615-32-3
Structure of 886615-32-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 886615-32-3 ]

CAS No. :886615-32-3 MDL No. :MFCD27931488
Formula : C7H4Br2ClF Boiling Point : -
Linear Structure Formula :- InChI Key :NXGGPRJWFMRICP-UHFFFAOYSA-N
M.W : 302.37 Pubchem ID :59299432
Synonyms :

Calculated chemistry of [ 886615-32-3 ]

Physicochemical Properties

Num. heavy atoms : 11
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 : 51.95
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 3.9
Log Po/w (WLOGP) : 4.4
Log Po/w (MLOGP) : 4.8
Log Po/w (SILICOS-IT) : 4.57
Consensus Log Po/w : 4.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.51
Solubility : 0.00936 mg/ml ; 0.000031 mol/l
Class : Moderately soluble
Log S (Ali) : -3.6
Solubility : 0.0763 mg/ml ; 0.000252 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.39
Solubility : 0.00123 mg/ml ; 0.00000408 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 886615-32-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 886615-32-3 ]

* 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.

  • Downstream synthetic route of [ 886615-32-3 ]

[ 886615-32-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 886615-31-2 ]
  • [ 886615-32-3 ]
YieldReaction ConditionsOperation in experiment
30% With phosphorus tribromide In dichloromethane at 0℃; for 0.333333h; 9 Preparation 9; 1 -bromo- 3 -bromomethyl -4-chloro-2-fluorobenzene; Add phosphorous tribromide (1.8 mL, 19.2 mmol) to (3-bromo-6-chloro-2-fluoro- phenyl)methanol (Preparation 8) (4.6 g, 19 mmol) in dichloromethane (50 mL) at O0C. Stir for 20 minutes. Add the reaction mixture into ice and water. Extract with dichloromethane (100 mL), dry with magnesium sulfate, filter and evaporate solvent under reduced pressure. Purify the residue by biotage chromatography to yield the product to give 1.7 g (30 %) of the title compound as a white solid.
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