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[ CAS No. 651341-68-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 651341-68-3
Chemical Structure| 651341-68-3
Chemical Structure| 651341-68-3
Structure of 651341-68-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 651341-68-3 ]

CAS No. :651341-68-3 MDL No. :MFCD06204924
Formula : C9H8BrFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FYSROUWCKUYSAP-UHFFFAOYSA-N
M.W : 247.06 Pubchem ID :21983528
Synonyms :

Calculated chemistry of [ 651341-68-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.19
TPSA : 26.3 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) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 3.19
Log Po/w (MLOGP) : 3.38
Log Po/w (SILICOS-IT) : 3.14
Consensus Log Po/w : 2.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.38
Solubility : 0.103 mg/ml ; 0.000417 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.165 mg/ml ; 0.000668 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.02
Solubility : 0.0238 mg/ml ; 0.0000964 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 651341-68-3 ]

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 [ 651341-68-3 ]

* 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.

  • Upstream synthesis route of [ 651341-68-3 ]
  • Downstream synthetic route of [ 651341-68-3 ]

[ 651341-68-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 64-17-5 ]
  • [ 1006-41-3 ]
  • [ 651341-68-3 ]
YieldReaction ConditionsOperation in experiment
87% for 24 h; Reflux 2-bromo-4-fluoro benzoic acid (2.37g, 10.82mmol) wasdissolved in ethanol (100 mL). To which was added thionyl chlorine (1.57mL,21.64mmol) and stirred at reflux for 24 hours. After termination of the reaction, the reaction was cooled to room temperature. The reaction wasconcentrated under reduced pressure to remove the solvent. Washed with water and extracted with ethyl acetate. The organic layer was dried over anhydrous magnesium sulfate, filteredand concentrated. The resulting residue was purified by column chromatographyto produce the title compound (2.29g, 87percent).
Reference: [1] Patent: CN105555761, 2016, A, . Location in patent: Paragraph 0358; 0359; 0360
  • 2
  • [ 451-46-7 ]
  • [ 651341-68-3 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 16, p. 4440 - 4444[2] Angew. Chem., 2013, vol. 125, # 16, p. 4536 - 4540,5
  • 3
  • [ 64-17-5 ]
  • [ 95383-36-1 ]
  • [ 651341-68-3 ]
Reference: [1] Patent: WO2004/9589, 2004, A1, . Location in patent: Page/Page column 55-56
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