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[ CAS No. 1345627-73-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1345627-73-7
Chemical Structure| 1345627-73-7
Chemical Structure| 1345627-73-7
Structure of 1345627-73-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1345627-73-7 ]

CAS No. :1345627-73-7 MDL No. :MFCD29918985
Formula : C6H4Br2F2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :CVQSLVCQGXUJQU-UHFFFAOYSA-N
M.W : 301.91 Pubchem ID :89398323
Synonyms :

Calculated chemistry of [ 1345627-73-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.57
TPSA : 52.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 3.51
Log Po/w (MLOGP) : 3.17
Log Po/w (SILICOS-IT) : 2.66
Consensus Log Po/w : 2.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.112 mg/ml ; 0.000371 mol/l
Class : Soluble
Log S (Ali) : -2.86
Solubility : 0.412 mg/ml ; 0.00137 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.93
Solubility : 0.0354 mg/ml ; 0.000117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.94

Safety of [ 1345627-73-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1345627-73-7 ]

* 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 [ 1345627-73-7 ]
  • Downstream synthetic route of [ 1345627-73-7 ]

[ 1345627-73-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1345627-73-7 ]
  • [ 1295502-53-2 ]
YieldReaction ConditionsOperation in experiment
88% With thionyl chloride; triethylamine In dichloromethane at 20 - 46℃; for 6 h; 4,7-Dibromo-5,6-difuorobenzo[c][1,2,5]thiadiazole (8) 3,6-Dibromo-4,5-difluorobenzene-1,2-diamine (7, 737 mg, 2.441 mmol) was added to asolution of 15 mL of dichloromethane and triethylamine (1.36 mL, 9.76 mmol) and cooleddown to ice cold condition. Thionyl chloride (0.36 mL) was added very slowly usingdropping funnel, the temperature of the reaction mixture was brought up to rt andsubsequently refluxed at 46 °C for 6 h. The mixture was cooled to rt and was added to icecold water. The pH was brought to ~1 using HCl. The organic part was extracted withdichloromethane and the organic layer washed with water and dried over sodium sulfate. Thesolvent was removed under vacuum and the crude product purified by columnchromatography to obtain compound 8 as fine white needles. Yield 88percent
59% With thionyl chloride; triethylamine In dichloromethane at 0 - 70℃; for 25 h; To a stirred solution of compound 12 (2.72 g, 9.0 mmol) and triethylamine (17 mL, 119.2 mmol) in 100 mL of methylene chloride, thionyl chloride (4.3 mL, 59.6 mmol) was added dropwise over 1 h at 0 °C. After 24 h at 70 °C, the reaction mixture was diluted with 200 mL of CHCl3 and dried with MgSO4. The solvent was removed under reduced pressure, and the solid residue was purified by column chromatography to give 5.8 g (59percent) of the compound 13, a light yellow solid. 13C NMR (75 MHz, CDCl3): δ (ppm)151.7 (dd, 1JC-F = 261.3 Hz and 2JC-F = 20.8 Hz), 148.8, 99.3 (dd, 2JC-F = 13.9 Hz and 3JC-F = 10.4 Hz). HRMS (m/z, EI+) calcd for C6Br2F2N2S 329.8096, found 329.8104.
Reference: [1] Advanced Materials, 2014, vol. 26, # 16, p. 2586 - 2591
[2] Beilstein Journal of Organic Chemistry, 2017, vol. 13, p. 863 - 873
[3] Polymer, 2017, vol. 109, p. 115 - 125
[4] Chemical Communications, 2011, vol. 47, # 39, p. 11026 - 11028
  • 2
  • [ 1345627-73-7 ]
  • [ 1450590-76-7 ]
Reference: [1] Polymer, 2017, vol. 109, p. 115 - 125
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