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[ CAS No. 454-65-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 454-65-9
Chemical Structure| 454-65-9
Chemical Structure| 454-65-9
Structure of 454-65-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 454-65-9 ]

CAS No. :454-65-9 MDL No. :MFCD22053310
Formula : C6H4BrFO2S Boiling Point : -
Linear Structure Formula :- InChI Key :LELPUBDFQNSHLE-UHFFFAOYSA-N
M.W : 239.06 Pubchem ID :70700039
Synonyms :

Calculated chemistry of [ 454-65-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.48
TPSA : 42.52 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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 2.56
Log Po/w (WLOGP) : 3.61
Log Po/w (MLOGP) : 2.11
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.128 mg/ml ; 0.000534 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.19 mg/ml ; 0.000793 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.46
Solubility : 0.0827 mg/ml ; 0.000346 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 454-65-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 454-65-9 ]

* 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 [ 454-65-9 ]
  • Downstream synthetic route of [ 454-65-9 ]

[ 454-65-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2905-24-0 ]
  • [ 454-65-9 ]
YieldReaction ConditionsOperation in experiment
81% With potassium fluoride In acetonitrile at 20℃; for 18 h; To a stirred solution of 3-bromophenylsulfonyl chloride (5 g, 0.0196 mol) in acetonitrile (20 ml) was added potassium fluoride (2.27 g, 0.0391 mol) followed by 18-crown-6 ether (0.08 g) and the reaction stirred at room temperature for 18 h. The reaction mixture was then washed with water (60 ML), extracted with ethyl acetate (3 x 80 ml) and the combined organic extracts dried (NA2SO4). Solvents were EVAPORATED IN VACUO to give a yellow oil (3.79 g, 81 percent). 'H NMR (CDCI3) : 8 7.55 (1H, t), 7.92 (1H, d), 7.95 (1H, d), 8.14 (1H, s).
Reference: [1] Patent: WO2004/80986, 2004, A1, . Location in patent: Page 8
[2] Australian Journal of Chemistry, 1953, vol. 6, p. 318
  • 2
  • [ 368-50-3 ]
  • [ 454-65-9 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1934, vol. <2> 141, p. 193,197
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