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[ CAS No. 288071-87-4 ] {[proInfo.proName]}

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Chemical Structure| 288071-87-4
Chemical Structure| 288071-87-4
Structure of 288071-87-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 288071-87-4 ]

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Product Details of [ 288071-87-4 ]

CAS No. :288071-87-4 MDL No. :MFCD16619295
Formula : C14H6Br2N2S3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZIIMIGRZSUYQGW-UHFFFAOYSA-N
M.W : 458.21 Pubchem ID :22381654
Synonyms :

Calculated chemistry of [ 288071-87-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 19
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 99.44
TPSA : 110.5 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.48
Log Po/w (XLOGP3) : 6.53
Log Po/w (WLOGP) : 6.67
Log Po/w (MLOGP) : 3.94
Log Po/w (SILICOS-IT) : 8.26
Consensus Log Po/w : 5.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.33
Solubility : 0.0000213 mg/ml ; 0.0000000465 mol/l
Class : Poorly soluble
Log S (Ali) : -8.65
Solubility : 0.00000103 mg/ml ; 0.0000000022 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.74
Solubility : 0.00000832 mg/ml ; 0.0000000182 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.78

Safety of [ 288071-87-4 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P280-P301+P310-P305+P351+P338 UN#:2923
Hazard Statements:H301-H318 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 288071-87-4 ]

* 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.

  • Downstream synthetic route of [ 288071-87-4 ]

[ 288071-87-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 256652-04-7 ]
  • [ 288071-87-4 ]
  • C34H20N2S3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 70℃; for 72h; 4,7-bis (5-bromo-thiophen-2-yl) benzo [c] [1,2,5] thiadiazole to (1 g, 2.2 mmol), <strong>[256652-04-7]4,4,5,5-tetramethyl-2-(naphthalen-2-yl)-1,3,2-dioxaborolane</strong>(1 g, 5.5 mmol), Pd (PPh3)4 (Tetrakis (triphenylphosphine) palladium (0)) (25 mg,0.02 mmol), K2CO3(2.1 g, 15 mmol) was dissolved in THF with 100 , 20 1 of deionized water and added It was reacted under heating 70C for 72 hours.After the reaction was terminated by removing the THF was evaporated under reduced pressure at room temperature and the resulting reactionTo view the water Buchner funnel and filtered using a vacuum.The filtered reaction product by separation and purification by the sublimation redCompounds of solid Color 2 1.00 g (yield: 83%).1 by the compound obtained in the NMR, mass spectroscopy and elemental analysisConfirmed.OneH NMR (500 MHz, DMSO-d6): Delta (ppm) 7.55 (t, J = 18 Hz, 2H), 7.78 (s, 1H), 7.93 (d, J = 7 Hz, 2H) 8.00[0088](D, J = 4.5 Hz, 2H), 8.18 (s, 1H), 8.23 (s, 1H), 8.29 (s, 1H
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