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[ CAS No. 852054-42-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 852054-42-3
Chemical Structure| 852054-42-3
Structure of 852054-42-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 852054-42-3 ]

CAS No. :852054-42-3 MDL No. :MFCD08690306
Formula : C7H5BrO3S Boiling Point : -
Linear Structure Formula :- InChI Key :YEKBJVHBVICUOZ-UHFFFAOYSA-N
M.W : 249.08 Pubchem ID :11391008
Synonyms :

Calculated chemistry of [ 852054-42-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.28
TPSA : 63.77 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 0.59
Log Po/w (SILICOS-IT) : 3.65
Consensus Log Po/w : 2.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.264 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.193 mg/ml ; 0.000774 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.5
Solubility : 0.779 mg/ml ; 0.00313 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.91

Safety of [ 852054-42-3 ]

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 [ 852054-42-3 ]

* 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 [ 852054-42-3 ]

[ 852054-42-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 204905-77-1 ]
  • [ 852054-42-3 ]
YieldReaction ConditionsOperation in experiment
91% With N-Bromosuccinimide; In acetonitrile; at 0 - 20℃; for 60h;Inert atmosphere; Compound 1 (4.04 g, 23.7 mmol) was suspended in dry acetonitrile (100 mL) and cooled to0 C. NBS (4.36 g, 26.0 mmol), 1.1 equiv, was added and the mixture was stirred for 60 h atroom temperature, shielded from light and under nitrogen. The color changed from yellow topurple. The mixture was transferred with 150 mL of ethyl acetate to a separation funnel,washed with 10% aqueous Na2CO3 (2×200 mL), saturated Na2S2O3 (2×200 mL) and water(2×200 mL), dried with MgSO4, and evaporated in vacuo. Recrystallization twice from ethanol (60 mL) yielded 5.35 g (91%) of the bromide as yellow needles. 1H NMR (300 MHz,CDCl3 delta ppm ): 9.83 (s, 1H), 4.36 (m, 4H); 13C NMR (75 MHz, CDCl3 delta ppm):179.0, 147.9,140.4, 118.8, 102.0, 65.5, 65.1.
  • 2
  • [ 68-12-2 ]
  • [ 174508-31-7 ]
  • [ 1392224-24-6 ]
  • [ 852054-42-3 ]
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