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[ CAS No. 53066-19-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 53066-19-6
Chemical Structure| 53066-19-6
Structure of 53066-19-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 53066-19-6 ]

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Product Details of [ 53066-19-6 ]

CAS No. :53066-19-6 MDL No. :MFCD00016853
Formula : C8H8Cl2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :VUSOJMQVQGKPNN-UHFFFAOYSA-N
M.W : 191.05 Pubchem ID :103731
Synonyms :

Calculated chemistry of [ 53066-19-6 ]      Expand+

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 : 1.0
Molar Refractivity : 47.4
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) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.69
Log Po/w (WLOGP) : 2.72
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.06
Solubility : 0.168 mg/ml ; 0.000877 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.326 mg/ml ; 0.00171 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.0614 mg/ml ; 0.000321 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 53066-19-6 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 53066-19-6 ]

* 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 [ 53066-19-6 ]

[ 53066-19-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 53066-19-6 ]
  • [ 2040-05-3 ]
  • 2
  • [ 2040-05-3 ]
  • [ 53066-19-6 ]
YieldReaction ConditionsOperation in experiment
With sodium tetrahydroborate; In methanol; at 0 - 20℃; for 6h; General procedure: To a solution of 1-(2-chloro-5-fluorophenyl)ethan-1-one (1.000 g, 5.8mmol) in anhydrous Methanol (10 mL) at 0 oC was added Sodiumborohydride (331 mg, 8.7 mmol) slowly in batches. The reaction solution wasstirred for 6 h at room temperature. Then, water wasadded to quench the reaction in an ice bath and the solution was concentratedwith a rotary evaporator. The crude product was added towater and extracted with CH2Cl2 (3 × 30 mL). The organiclayer was washed with saturated aqueous NaCl, dried over anhydrous Na2SO4,and concentrated in vacuo to give the product as a colorless oil (0.960 g, 95percent).
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