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[ CAS No. 33733-73-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 33733-73-2
Chemical Structure| 33733-73-2
Chemical Structure| 33733-73-2
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Product Details of [ 33733-73-2 ]

CAS No. :33733-73-2 MDL No. :MFCD00041395
Formula : C7H7BrS Boiling Point : -
Linear Structure Formula :- InChI Key :NKYFJZAKUPSUSH-UHFFFAOYSA-N
M.W : 203.10 Pubchem ID :2735627
Synonyms :

Calculated chemistry of [ 33733-73-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.86
TPSA : 25.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 3.17
Log Po/w (MLOGP) : 3.64
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 3.01

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.101 mg/ml ; 0.000498 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.199 mg/ml ; 0.00098 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.036 mg/ml ; 0.000177 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 33733-73-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 33733-73-2 ]

* 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 [ 33733-73-2 ]
  • Downstream synthetic route of [ 33733-73-2 ]

[ 33733-73-2 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 124-38-9 ]
  • [ 33733-73-2 ]
  • [ 825-99-0 ]
Reference: [1] Tetrahedron, 2004, vol. 60, # 17, p. 3915 - 3920
  • 2
  • [ 6320-01-0 ]
  • [ 74-88-4 ]
  • [ 33733-73-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 21, p. 3832 - 3844
[2] Journal of the American Chemical Society, 2002, vol. 124, # 9, p. 1897 - 1901
[3] Journal of Organic Chemistry, 1960, vol. 25, p. 60 - 65
[4] Tetrahedron Letters, 1994, vol. 35, # 48, p. 9063 - 9066
[5] Patent: US4851409, 1989, A,
[6] Patent: EP233763, 1987, A2,
  • 3
  • [ 624-92-0 ]
  • [ 89598-96-9 ]
  • [ 33733-73-2 ]
YieldReaction ConditionsOperation in experiment
60% With di-tert-butyl peroxide In acetonitrile at 120℃; for 12 h; Sealed tube General procedure: Arylboronic acid (1.0 mmol), dimethyldisulfide (2.0 mmol), DTBP (3.0 mmol) andCH3CN (2.0 mL) were taken in a sealed tube. The reaction mixture was stirred at120 °C for 12 hours in air. After cooling to room temperature, the product was dilutedwith H2O (5 mL) and extracted with EtOAc (4×10 mL). The extracts were combinedand washed by brine (3×10 mL), dried over MgSO4, filtered, and evaporated, andpurified by chromatography on silica gel to obtain the desired products with ethylacetate/hexane (v/v=1:301:100). The products were characterized by their spectraland analytical data and compared with those of the known compounds (Seesupporting information).
Reference: [1] Synlett, 2016, vol. 27, # 15, p. 2269 - 2273
  • 4
  • [ 110-05-4 ]
  • [ 19742-90-6 ]
  • [ 33733-73-2 ]
YieldReaction ConditionsOperation in experiment
67% at 120℃; for 12 h; Inert atmosphere; Schlenk technique; Green chemistry General procedure: Diaryl disulfide (0.5mmol), DTBP (3.0mmol) and CH3CN (2.0mL) were taken in a 25mL Schlenk round-bottomed flask. The reaction mixture was stirred at 120 °C for 12h under a nitrogen atmosphere. After cooling to room temperature, the product was diluted with H2O (5mL) and extracted with EtOAc (4×10mL). The extracts were combined and washed by brine (3×10mL), dried over MgSO4, filtered, and evaporated, and purified by chromatography on silica gel to obtain the desired products with ethyl acetate/hexane (v/v=1:30 - 1:100). The products were characterized by their spectral and analytical data and compared with those of the known compounds (See Supporting information).
Reference: [1] Tetrahedron Letters, 2018, vol. 59, # 13, p. 1240 - 1243
  • 5
  • [ 108-36-1 ]
  • [ 5188-07-8 ]
  • [ 33733-73-2 ]
Reference: [1] Organic Process Research and Development, 2003, vol. 7, # 3, p. 385 - 392
  • 6
  • [ 6320-01-0 ]
  • [ 33733-73-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1957, p. 311,312
  • 7
  • [ 1783-81-9 ]
  • [ 33733-73-2 ]
Reference: [1] Chemische Berichte, 1937, vol. 70, p. 296,307
  • 8
  • [ 624-92-0 ]
  • [ 591-18-4 ]
  • [ 33733-73-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1996, vol. 33, # 2, p. 409 - 414
  • 9
  • [ 6320-01-0 ]
  • [ 77-78-1 ]
  • [ 33733-73-2 ]
Reference: [1] Tetrahedron, 1963, vol. 19, p. 455 - 464
  • 10
  • [ 2568-36-7 ]
  • [ 109380-07-6 ]
  • [ 33733-73-2 ]
  • [ 19614-16-5 ]
  • [ 17202-32-3 ]
Reference: [1] Acta Chemica Scandinavica, 1997, vol. 51, # 11, p. 1112 - 1115
  • 11
  • [ 33733-73-2 ]
  • [ 1783-81-9 ]
Reference: [1] Chemistry - A European Journal, 2009, vol. 15, # 18, p. 4528 - 4533
  • 12
  • [ 33733-73-2 ]
  • [ 2252-45-1 ]
Reference: [1] Journal of Organic Chemistry, 1960, vol. 25, p. 60 - 65
  • 13
  • [ 2568-36-7 ]
  • [ 109380-07-6 ]
  • [ 33733-73-2 ]
  • [ 19614-16-5 ]
  • [ 17202-32-3 ]
Reference: [1] Acta Chemica Scandinavica, 1997, vol. 51, # 11, p. 1112 - 1115
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