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[ CAS No. 10243-15-9 ] {[proInfo.proName]}

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Chemical Structure| 10243-15-9
Chemical Structure| 10243-15-9
Structure of 10243-15-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 10243-15-9 ]

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Product Details of [ 10243-15-9 ]

CAS No. :10243-15-9 MDL No. :MFCD01830303
Formula : C9H7BrS Boiling Point : No data available
Linear Structure Formula :- InChI Key :WFTBGTKQMKDPOQ-UHFFFAOYSA-N
M.W : 227.12 Pubchem ID :821864
Synonyms :

Calculated chemistry of [ 10243-15-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.49
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 : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.58
Log Po/w (XLOGP3) : 4.03
Log Po/w (WLOGP) : 3.97
Log Po/w (MLOGP) : 3.68
Log Po/w (SILICOS-IT) : 4.79
Consensus Log Po/w : 3.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.39
Solubility : 0.0092 mg/ml ; 0.0000405 mol/l
Class : Moderately soluble
Log S (Ali) : -4.33
Solubility : 0.0107 mg/ml ; 0.0000472 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.59
Solubility : 0.00585 mg/ml ; 0.0000258 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.11

Safety of [ 10243-15-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 10243-15-9 ]

* 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 [ 10243-15-9 ]

[ 10243-15-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 6287-82-7 ]
  • [ 74-88-4 ]
  • [ 10243-15-9 ]
  • 2
  • [ 6287-82-7 ]
  • [ 77-78-1 ]
  • [ 10243-15-9 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; n-butyllithium; In diethyl ether; hexane; A. Preparation of 2-methyl-3-bromobenzo[b]thiophene. To a solution of 15.88 g of <strong>[6287-82-7]2,3-dibromobenzo[b]thiophene</strong> in 150 ml of dry diethyl ether at 0 C. was added a solution of 20 ml of diethyl ether and 34 ml of a 1.6M solution of n-butyl lithium in hexane. After stirring for one hour at 0 C., a solution of 10.2 ml of dimethylsulfate in 20 ml of diethyl ether was added and the reaction was stirred at 0 C. for 4 hours. The mixture was allowed to warm to room temperature. After the addition of 125 ml of 1N hydrochloric acid, the reaction mixture was stirred for 15 minutes. The layers were separated and the aqueous layer was extracted with diethyl ether. The combined ether extracts were dried over magnesium sulfate and evaporated in vacuo giving an oil. The oil was cooled and it solidified. The resulting crystals were recovered by filtration providing 8.7 g of the desired subtitled intermediate, m.p. 39-40 C. Analysis for C9 H7 BrS; Calculated: C, 47.59; H, 3.11; Found: C, 48.77; H, 2.80.
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