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[ CAS No. 5304-21-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5304-21-2
Chemical Structure| 5304-21-2
Structure of 5304-21-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5304-21-2 ]

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Product Details of [ 5304-21-2 ]

CAS No. :5304-21-2 MDL No. :MFCD00466580
Formula : C8H6BrNS Boiling Point : -
Linear Structure Formula :- InChI Key :NPBQNFVPWXRIGG-UHFFFAOYSA-N
M.W : 228.11 Pubchem ID :138448
Synonyms :

Calculated chemistry of [ 5304-21-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.29
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) : -5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 3.47
Log Po/w (WLOGP) : 3.37
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 4.27
Consensus Log Po/w : 3.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.05
Solubility : 0.0205 mg/ml ; 0.00009 mol/l
Class : Moderately soluble
Log S (Ali) : -4.02
Solubility : 0.022 mg/ml ; 0.0000964 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.22
Solubility : 0.0139 mg/ml ; 0.0000608 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 5304-21-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5304-21-2 ]

* 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 [ 5304-21-2 ]

[ 5304-21-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 3460-23-9 ]
  • [ 5304-21-2 ]
  • 2
  • [ 5304-21-2 ]
  • [ 118591-58-5 ]
  • C12H15BrNO2S(1+)*C7H7O3S(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
In toluene; for 12h;Reflux; Inert atmosphere; (1) 2-Methyl-5-bromobenzothiazole (1 mol), p-toluenesulfonic acid diethylene glycol ester (3 mol) was placed in 20 mL of dry toluene, and heated under reflux for 12 hours under nitrogen atmosphere.It was cooled to room temperature, washed with anhydrous diethyl ether and recrystallized from acetone to give a white-yellow solid quaternary ammonium salt (III4d)
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