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[ CAS No. 96516-32-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 96516-32-4
Chemical Structure| 96516-32-4
Chemical Structure| 96516-32-4
Structure of 96516-32-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 96516-32-4 ]

CAS No. :96516-32-4 MDL No. :MFCD11042776
Formula : C7H6ClFO Boiling Point : -
Linear Structure Formula :- InChI Key :KHRLIQXQMVPXSB-UHFFFAOYSA-N
M.W : 160.57 Pubchem ID :20242675
Synonyms :

Calculated chemistry of [ 96516-32-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.54
TPSA : 20.23 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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 2.74
Consensus Log Po/w : 2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.764 mg/ml ; 0.00476 mol/l
Class : Soluble
Log S (Ali) : -1.8
Solubility : 2.53 mg/ml ; 0.0158 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.11
Solubility : 0.124 mg/ml ; 0.000774 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 96516-32-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 96516-32-4 ]

* 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.

  • Upstream synthesis route of [ 96516-32-4 ]
  • Downstream synthetic route of [ 96516-32-4 ]

[ 96516-32-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 96516-32-4 ]
  • [ 96516-31-3 ]
YieldReaction ConditionsOperation in experiment
500 mg
Stage #1: With oxalyl dichloride; dimethyl sulfoxide In dichloromethane at -78 - -40℃; for 1 h;
Stage #2: With triethylamine In dichloromethane at -40 - 20℃;
To a solution of 2-chloro-3-fluoro-benzoic acid (1.00 g, 5.73 mmol) in THF (40 ml) was added borane-tetrahydrofuran complex (1.0 M solution, 20.1 ml, 20.1 mmol) at 0 °C. The mixture was stirred under reflux overnight and then cooled with crushed ice. After 1 N HClaq and AcOEt were added to the reaction mixture, the two layers were separated. The organic layer was dried over Na2SO4 and concentrated in vacuo, and then alcohol residue was obtained. Separately, to the solution of oxalyl chloride (737 μl, 8.60 mmol) in CH2Cl2 (50 ml) was dropped dimethylsulfoxide (1.22 ml, 17.2 mmol) at -78 °C. The mixture was stirred for 5 min at the same temperature. Then, the residue described above was added with CH2Cl2 (15 ml) to the reaction mixture at -78 °C. The solution was stirred for 1 h at -40 °C, and then triethylamine (3.97 ml, 28.7 mmol) was added. The mixture was stirred and warmed to room temperature. After 0.5 N HClaq was added, the two layers were separated. The organic layer was washed with brine and dried over Na2SO4. The solvent was removed under reduced pressure, and the residue was chromatographed (n-hexane/AcOEt = 50:1) to give the title compound (500 mg, 55percent). 1H NMR (CDCl3) δ 7.35-7.43 (2H, m), 7.72-7.78 (1H, m), 10.47 (1H, s).
Reference: [1] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 6, p. 1930 - 1949
  • 2
  • [ 96516-32-4 ]
  • [ 874285-19-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 15, p. 4869 - 4882
[2] ACS Medicinal Chemistry Letters, 2016, vol. 7, # 12, p. 1207 - 1212
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