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[ CAS No. 2905-24-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2905-24-0
Chemical Structure| 2905-24-0
Chemical Structure| 2905-24-0
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Product Details of [ 2905-24-0 ]

CAS No. :2905-24-0 MDL No. :MFCD00052313
Formula : C6H4BrClO2S Boiling Point : -
Linear Structure Formula :- InChI Key :PJGOLCXVWIYXRQ-UHFFFAOYSA-N
M.W : 255.52 Pubchem ID :17943
Synonyms :

Calculated chemistry of [ 2905-24-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.23
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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.81
Log Po/w (WLOGP) : 3.46
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.53
Solubility : 0.075 mg/ml ; 0.000294 mol/l
Class : Soluble
Log S (Ali) : -3.36
Solubility : 0.112 mg/ml ; 0.000436 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.79
Solubility : 0.041 mg/ml ; 0.00016 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.94

Safety of [ 2905-24-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2905-24-0 ]

* 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 [ 2905-24-0 ]
  • Downstream synthetic route of [ 2905-24-0 ]

[ 2905-24-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 591-19-5 ]
  • [ 2905-24-0 ]
Reference: [1] Journal of the Chemical Society [Section] C: Organic, 1968, p. 2747 - 2751
[2] Recueil des Travaux Chimiques des Pays-Bas, 1965, vol. 84, p. 24 - 30
[3] Journal of Medicinal Chemistry, 2012, vol. 55, # 11, p. 5467 - 5482
  • 2
  • [ 89598-96-9 ]
  • [ 2905-24-0 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 29, p. 10638 - 10641
  • 3
  • [ 2905-24-0 ]
  • [ 89599-01-9 ]
YieldReaction ConditionsOperation in experiment
87% With ammonium hydroxide In dichloromethane; water at 20℃; for 6.5 h; Cooling with ice To a solution of 3-bromobcnzene-1-sulfonyl chloride (1.53) (4.073 g, 15.94 mmol) in DCM (67 ml) at ice bath temperature was added 25percent NH4OH solution in water (3.7 ml, 57.15 mmol). The reaction mixture was stirred at this temperature for 0.5 h followed by stirring for 6 h at room temperature. The precipitated solid material was filtered, washed with water, and dried in vacuo over P2O5 to give 3-bromobenzene-sulfonamide (2.53) (3.270 g. 87percent) as white crystals. NM (DMSO-d6) δ: 7.97 (t, J= 1 .9 Hz, 1 H), 7.84-7.80 (m, 2H), 7.54 (t, J=7.9 Hz, 1 H), 7.50 (b s, 2H). LCMS (ESI) m/z: 235.98 [M-H]".
Reference: [1] Patent: WO2016/129983, 2016, A1, . Location in patent: Page/Page column 18; 19
[2] Justus Liebigs Annalen der Chemie, 1875, vol. 177, p. 82
[3] ACS Medicinal Chemistry Letters, 2011, vol. 2, # 8, p. 603 - 607
[4] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 9, p. 2222 - 2225
  • 4
  • [ 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
  • 5
  • [ 2905-24-0 ]
  • [ 486422-08-6 ]
Reference: [1] Patent: WO2016/129983, 2016, A1,
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