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[ CAS No. 41731-23-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 41731-23-1
Chemical Structure| 41731-23-1
Chemical Structure| 41731-23-1
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Product Details of [ 41731-23-1 ]

CAS No. :41731-23-1 MDL No. :MFCD08460610
Formula : C4H4BrNS Boiling Point : -
Linear Structure Formula :- InChI Key :FJPZHYAYNAUKKA-UHFFFAOYSA-N
M.W :178.05 Pubchem ID :21906106
Synonyms :

Calculated chemistry of [ 41731-23-1 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.78
TPSA : 41.13 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) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.38
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 3.3
Consensus Log Po/w : 2.16

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.19 mg/ml ; 0.00107 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.232 mg/ml ; 0.0013 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.53
Solubility : 0.524 mg/ml ; 0.00294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.52

Safety of [ 41731-23-1 ]

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 [ 41731-23-1 ]

* 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 [ 41731-23-1 ]
  • Downstream synthetic route of [ 41731-23-1 ]

[ 41731-23-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 41731-23-1 ]
  • [ 68-12-2 ]
  • [ 13838-78-3 ]
Reference: [1] Patent: US2014/275528, 2014, A1, . Location in patent: Paragraph 0281; 0282
[2] Patent: WO2014/143799, 2014, A2, . Location in patent: Page/Page column 368
  • 2
  • [ 7305-71-7 ]
  • [ 41731-23-1 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 55, p. 14622 - 14626
[2] Chemical Communications, 2011, vol. 47, # 1, p. 460 - 462
[3] Journal of Agricultural and Food Chemistry, 2008, vol. 56, # 23, p. 11356 - 11360
[4] Patent: EP1721905, 2006, A1, . Location in patent: Page/Page column 37
[5] Journal of the American Chemical Society, 2013, vol. 135, # 9, p. 3407 - 3410
  • 3
  • [ 7305-71-7 ]
  • [ 7789-45-9 ]
  • [ 41731-23-1 ]
Reference: [1] Patent: US2004/97425, 2004, A1,
  • 4
  • [ 3581-89-3 ]
  • [ 41731-23-1 ]
Reference: [1] Proceedings - Indian Academy of Sciences, Section A, 1953, # 37, p. 758,763
  • 5
  • [ 110-85-0 ]
  • [ 41731-23-1 ]
  • [ 118113-05-6 ]
Reference: [1] Patent: US2007/112011, 2007, A1,
  • 6
  • [ 41731-23-1 ]
  • [ 131748-91-9 ]
YieldReaction ConditionsOperation in experiment
78% With N-Bromosuccinimide In dichloromethane; water at 90℃; for 3 h; UV-irradiation; Reflux Step 1: Synthesis of 2-bromo-5-(bromomethyl)thiazole. A solution of 2- bromo-5-methylthiazole (1 g, 5.6 mmol) and N-bromosuccinimide (1.1 g, 6.18mmol, 1.1 eq) in 40 mL of DCM and 40 mL of H20 was stirred under UVirradiation at 90°C in a round bottom flask outfitted with a reflux condenser for 3 hours. The reaction was then cooled to room temperature, poured into aseparatory funnel, and extracted. The aqueous layer was extracted twice more with DCM, the organic layers combined, dried with MgSO4, filtered through cotton, concentrated and purified by automated chromatography with a 0percent to 3percent gradient of EtOAc in hexanes to yield 1.24 g (78percent). ‘H NMR (400 MHz, CDC13) d 7.46 (d, J 0.9 Hz, 1H), 4.57 (d, J 0.9 Hz, 3H). ‘C NMR (101 MHz,CDC13) d 141.92, 139.80, 137.39, 22.37. MS (ESI): m/z: 255.8 [M+H].
Reference: [1] Patent: WO2014/145331, 2014, A1, . Location in patent: Page/Page column 68; 69
[2] Journal of Agricultural and Food Chemistry, 2008, vol. 56, # 1, p. 204 - 212
[3] Patent: US2015/51402, 2015, A1, . Location in patent: Paragraph 0084
[4] Patent: US5034404, 1991, A,
  • 7
  • [ 41731-23-1 ]
  • [ 1206708-88-4 ]
YieldReaction ConditionsOperation in experiment
36% With bromine In chloroform; acetonitrile for 16 h; Reflux Step 1 : To a solution of 2-bromo-5-methyl-thiazole (3.0 g, 16.9 mmol) in a mixture of CHCI3 (30 mL) and CH3CN (30 mL) was added bromine (2.6 mL, 50.6 mmol) and the RM was heated at reflux for 16 h. The RM was quenched with sodium thiosulfate solution and extracted with CH2CI2. The combined organic layers were washed with water and brine and dried. The solvent was evaporated under reduced pressure and the residue was purified by CC (Si02, EtOAc/Hex) to yield 2,4-dibromo-5-methyl-thiazole (1.6 g, 36percent).
Reference: [1] Journal of Materials Chemistry C, 2015, vol. 3, # 16, p. 4156 - 4161
[2] Journal of the American Chemical Society, 2015, vol. 137, # 7, p. 2738 - 2747
[3] Patent: WO2015/22073, 2015, A1, . Location in patent: Page/Page column 108
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