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[ CAS No. 7311-70-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7311-70-8
Chemical Structure| 7311-70-8
Chemical Structure| 7311-70-8
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Product Details of [ 7311-70-8 ]

CAS No. :7311-70-8 MDL No. :MFCD08445656
Formula : C5H2Br2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :PZBUYFPAASJYSI-UHFFFAOYSA-N
M.W : 285.94 Pubchem ID :268907
Synonyms :

Calculated chemistry of [ 7311-70-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.68
TPSA : 65.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 3.18
Log Po/w (WLOGP) : 2.97
Log Po/w (MLOGP) : 2.12
Log Po/w (SILICOS-IT) : 3.33
Consensus Log Po/w : 2.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.92
Solubility : 0.0344 mg/ml ; 0.00012 mol/l
Class : Soluble
Log S (Ali) : -4.23
Solubility : 0.0169 mg/ml ; 0.0000592 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.52 mg/ml ; 0.00182 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.62

Safety of [ 7311-70-8 ]

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 [ 7311-70-8 ]

* 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 [ 7311-70-8 ]
  • Downstream synthetic route of [ 7311-70-8 ]

[ 7311-70-8 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 88-13-1 ]
  • [ 100523-84-0 ]
  • [ 7311-70-8 ]
Reference: [1] Patent: WO2005/103050, 2005, A2, . Location in patent: Page/Page column 187
[2] Patent: EP2762476, 2014, A1, . Location in patent: Paragraph 0351
  • 2
  • [ 109-72-8 ]
  • [ 7311-70-8 ]
  • [ 60-29-7 ]
  • [ 100523-84-0 ]
Reference: [1] Arkiv foer Kemi, 1957, vol. 11, p. 317,322
  • 3
  • [ 88-13-1 ]
  • [ 7311-70-8 ]
YieldReaction ConditionsOperation in experiment
88% With N-Bromosuccinimide In N,N-dimethyl-formamide at 50℃; for 18 h; Darkness 3-Thenoic acid (1.49 g, 11.7 mmol) and N-bromosuccinimide (NBS) (4.60 g, 25.8 mmol) were added to degassed DMF (24 mL). The flask was then wrapped with aluminum foil to shield the reaction mixture from light. The mixture was then stirred at 50 °C for 28 h. The mixture was allowed to cool to room temperature, after which it was poured into water (300 mL). The resulting precipitate was collected by filtration and washed with saturated NaCl aq., dried over anhydrous MgSO4, and then filtrated to afford 2,5-dibromo-3-thenoic acid as a white dasolid in 88percent yield.
80.7% at 60℃; for 24 h; Compound 1 (2.00 g, 15.6 mmol) was dissolved in glacial acetic acid (25.0 mL) and Br2 (12.4 g, 78.0 mmol) was added to the above solution dropwise at room temperature. The mixture was heated and stirred at 60 °C for 24 h. After the reaction was completed, the mixture was poured into 200 mL of deionized water to quench the reaction. The precipitate was filtered and dissolved in ethyl acetate(EA). The solution in EA was dried with Na2SO4. After evaporation of the solvent, the crude product was purified by recrystallization from EtOH-H2O to give the product as a white powder (3.60 g, yield 80.7percent; 1H NMR (500 MHz, CDCl3; d (ppm)): 13.29 (s, 1H), 7.44(s, 1H)).
31% at 50℃; for 24 h; To a solution of 3-thiophenecarboxylic acid (25.3 g) in acetic acid (200 mL) was added dropwise bromine (21.3 mL), and the mixture was stirred at 50°C for 1 day.
The reaction mixture was concentrated under reduced pressure, and the residue was washed with diisopropyl ether to give the title compound (17.3 g, 31percent) as a white solid.
1H NMR(300MHz, CDCl3) δ ppm 7.40(m,1H)
Reference: [1] Journal of Materials Chemistry A, 2017, vol. 5, # 26, p. 13757 - 13762
[2] Chemistry Letters, 2015, vol. 44, # 7, p. 1013 - 1015
[3] Journal of Organic Chemistry, 2008, vol. 73, # 17, p. 6831 - 6834
[4] New Journal of Chemistry, 2010, vol. 34, # 7, p. 1417 - 1423
[5] Polymer, 2018, vol. 146, p. 142 - 150
[6] Macromolecules, 2004, vol. 37, # 7, p. 2353 - 2362
[7] Patent: EP2210876, 2010, A1, . Location in patent: Page/Page column 90
[8] Journal of the American Chemical Society, 1954, vol. 76, p. 2445
[9] Journal of Polymer Science, Part A: Polymer Chemistry, 2011, vol. 49, # 16, p. 3604 - 3614
[10] Revue Roumaine de Chimie, 2013, vol. 58, # 2-3, p. 153 - 160
[11] RSC Advances, 2014, vol. 4, # 99, p. 56385 - 56405
[12] European Journal of Medicinal Chemistry, 2014, vol. 83, p. 317 - 337
  • 4
  • [ 88-13-1 ]
  • [ 100523-84-0 ]
  • [ 7311-70-8 ]
Reference: [1] Patent: WO2005/103050, 2005, A2, . Location in patent: Page/Page column 187
[2] Patent: EP2762476, 2014, A1, . Location in patent: Paragraph 0351
  • 5
  • [ 1193-69-7 ]
  • [ 7311-70-8 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1967, p. 4115 - 4120
  • 6
  • [ 498-62-4 ]
  • [ 7311-70-8 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1967, p. 4115 - 4120
  • 7
  • [ 7311-70-8 ]
  • [ 89280-91-1 ]
Reference: [1] Polymer, 2012, vol. 53, # 18, p. 3835 - 3841
  • 8
  • [ 67-56-1 ]
  • [ 7311-70-8 ]
  • [ 89280-91-1 ]
Reference: [1] New Journal of Chemistry, 2012, vol. 36, # 10, p. 2106 - 2111
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