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[ CAS No. 17025-47-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 17025-47-7
Chemical Structure| 17025-47-7
Chemical Structure| 17025-47-7
Structure of 17025-47-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 17025-47-7 ]

CAS No. :17025-47-7 MDL No. :MFCD00060068
Formula : C7H5Br3O2S Boiling Point : -
Linear Structure Formula :- InChI Key :DWWMSEANWMWMCB-UHFFFAOYSA-N
M.W : 392.89 Pubchem ID :86912
Synonyms :

Calculated chemistry of [ 17025-47-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.18
TPSA : 42.52 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 3.94
Log Po/w (WLOGP) : 4.34
Log Po/w (MLOGP) : 2.9
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 3.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.97
Solubility : 0.00423 mg/ml ; 0.0000108 mol/l
Class : Moderately soluble
Log S (Ali) : -4.53
Solubility : 0.0115 mg/ml ; 0.0000293 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.86
Solubility : 0.00549 mg/ml ; 0.000014 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.46

Safety of [ 17025-47-7 ]

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

Application In Synthesis of [ 17025-47-7 ]

* 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 [ 17025-47-7 ]
  • Downstream synthetic route of [ 17025-47-7 ]

[ 17025-47-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 17025-47-7 ]
  • [ 16003-66-0 ]
  • [ 1521-51-3 ]
Reference: [1] Journal of Organic Chemistry, 1986, vol. 51, # 17, p. 3369 - 3371
  • 2
  • [ 3112-85-4 ]
  • [ 17025-47-7 ]
YieldReaction ConditionsOperation in experiment
72% at 75℃; for 5 h; General procedure: To a solution of NaOH (15percent w/w, 8 mL) cooled to 5 °C, Br2 (0.4 mL, 15 mmol, 3 equiv) was added dropwise while maintaining the temperature of the mixture below 10 °C. Next, the sulfone (5 mmol, 1 equiv) was added in one portion. The resulting mixture was stirred for the given time (Table 1) at 75 °C. The mixture was cooled to room temperature, and the precipitate filtered off, washed with H2O, dried in air, and crystallized from 2-PrOH. See Supplementary data for the characterization of the bromination products obtained
Reference: [1] Journal of Organic Chemistry, 1986, vol. 51, # 17, p. 3369 - 3371
[2] Tetrahedron Letters, 2012, vol. 53, # 48, p. 6606 - 6610,5
  • 3
  • [ 35008-50-5 ]
  • [ 17025-47-7 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1905, vol. <2> 71, p. 232
[2] Journal fuer Praktische Chemie (Leipzig), 1905, vol. <2> 71, p. 232
  • 4
  • [ 16003-66-0 ]
  • [ 17025-47-7 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1905, vol. <2> 71, p. 232
  • 5
  • [ 5000-44-2 ]
  • [ 17025-47-7 ]
Reference: [1] Gazzetta Chimica Italiana, 1973, vol. 103, p. 809 - 812
  • 6
  • [ 16003-66-0 ]
  • [ 7726-95-6 ]
  • [ 17025-47-7 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1905, vol. <2> 71, p. 232
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