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[ CAS No. 145543-83-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 145543-83-5
Chemical Structure| 145543-83-5
Structure of 145543-83-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 145543-83-5 ]

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Product Details of [ 145543-83-5 ]

CAS No. :145543-83-5 MDL No. :MFCD13193238
Formula : C12H19BrS Boiling Point : No data available
Linear Structure Formula :- InChI Key :ISONQKSIWXLJOQ-UHFFFAOYSA-N
M.W : 275.25 Pubchem ID :10754854
Synonyms :

Calculated chemistry of [ 145543-83-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.67
Num. rotatable bonds : 7
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 70.63
TPSA : 28.24 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.73
Log Po/w (XLOGP3) : 6.67
Log Po/w (WLOGP) : 5.41
Log Po/w (MLOGP) : 4.46
Log Po/w (SILICOS-IT) : 6.07
Consensus Log Po/w : 5.27

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.55
Solubility : 0.000774 mg/ml ; 0.00000281 mol/l
Class : Moderately soluble
Log S (Ali) : -7.07
Solubility : 0.0000237 mg/ml ; 0.000000086 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.74
Solubility : 0.000503 mg/ml ; 0.00000183 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.03

Safety of [ 145543-83-5 ]

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

Application In Synthesis of [ 145543-83-5 ]

* 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 [ 145543-83-5 ]

[ 145543-83-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 4805-22-5 ]
  • [ 145543-83-5 ]
  • [ 153938-82-0 ]
YieldReaction ConditionsOperation in experiment
71% 500mL three-necked flask was added magnesium tablets (10g) and 100mL ether under argon was added dropwise 2_ bromo-3-octylthiophene (35g) and 1,2-dibromoethane (5.65g) in 50mL of ether After the addition, reflux for three hours. After the reaction was completed, the reaction solution was added dropwise to the solution2,5-dibromo-bithiophene(15.87 g), Ni (dppp) 2 Cl2 (1.59 g) and 100 mL of diethyl etherThree bottles, after adding, reflux overnight. After completion of the reaction, dilute hydrochloric acid was added and the mixture was extracted with dichloromethane, dried over anhydrous sodium sulfate,The organic solvent was removed and the column was separated to give a light yellow liquid, Intermediate 4 (19.22 g, 71% yield).
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