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[ CAS No. 2942-23-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2942-23-6
Chemical Structure| 2942-23-6
Structure of 2942-23-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2942-23-6 ]

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Product Details of [ 2942-23-6 ]

CAS No. :2942-23-6 MDL No. :MFCD09037778
Formula : C7H3Cl2NS Boiling Point : -
Linear Structure Formula :- InChI Key :MBKFIAXHERNXNL-UHFFFAOYSA-N
M.W : 204.08 Pubchem ID :11321652
Synonyms :

Calculated chemistry of [ 2942-23-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.64
TPSA : 41.13 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 3.97
Log Po/w (WLOGP) : 3.6
Log Po/w (MLOGP) : 2.69
Log Po/w (SILICOS-IT) : 4.42
Consensus Log Po/w : 3.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.21
Solubility : 0.0125 mg/ml ; 0.0000614 mol/l
Class : Moderately soluble
Log S (Ali) : -4.53
Solubility : 0.00596 mg/ml ; 0.0000292 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.21
Solubility : 0.0127 mg/ml ; 0.0000621 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.4

Safety of [ 2942-23-6 ]

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 [ 2942-23-6 ]

* 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 [ 2942-23-6 ]

[ 2942-23-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1849-73-6 ]
  • [ 2942-23-6 ]
YieldReaction ConditionsOperation in experiment
94% General procedure: A mixture of the 2-mercaptobenzo[d]thiazole (>1 g, 1 equiv) and sul-furyl chloride (10 equiv) was stirred at 20?25 °C for 15 min. Next, H 2 O(2 equiv) was added and the mixture was stirred at 20?25 °C for anadditional 3 h. A sample was taken, quenched with MeCN/H 2 O (2:1)and analyzed by HPLC. After completion of the reaction, the mixturewas diluted with MeCN (5 volumes) and slowly quenched with H 2 O(20 volumes). The product precipitated from the aqueous solution.The solid was collected and washed with H 2 O. Drying under vacuumafforded the pure product. In the case of the liquid product 2-chloro-benzo[d]thiazole (13), the reaction mixture was extracted withEtOAc. The organic layer was then dried and concentrated to affordthe product as an oil.
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