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[ CAS No. 53218-26-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 53218-26-1
Chemical Structure| 53218-26-1
Structure of 53218-26-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 53218-26-1 ]

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Product Details of [ 53218-26-1 ]

CAS No. :53218-26-1 MDL No. :MFCD04115372
Formula : C7H4BrNS Boiling Point : -
Linear Structure Formula :- InChI Key :YJOUISWKEOXIMC-UHFFFAOYSA-N
M.W : 214.08 Pubchem ID :2795171
Synonyms :

Calculated chemistry of [ 53218-26-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
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 : 47.32
TPSA : 41.13 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 2.7
Log Po/w (WLOGP) : 3.06
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 3.87
Consensus Log Po/w : 2.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.53
Solubility : 0.0626 mg/ml ; 0.000292 mol/l
Class : Soluble
Log S (Ali) : -3.22
Solubility : 0.13 mg/ml ; 0.000607 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0317 mg/ml ; 0.000148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 53218-26-1 ]

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

Application In Synthesis of [ 53218-26-1 ]

* 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 [ 53218-26-1 ]

[ 53218-26-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 557-21-1 ]
  • [ 53218-26-1 ]
  • [ 58249-61-9 ]
  • 2
  • [ 53218-26-1 ]
  • [ 51618-30-5 ]
YieldReaction ConditionsOperation in experiment
75% With 1.3-propanedithiol; dimethyl sulfoxide; potassium hydroxide; at 130℃; for 12h;Inert atmosphere; General procedure: To a solution of benzothiazoles or benzoxazoles (1, 1 mmol) in DMSO (3 mL), was added KOH (280 mg, 5 equiv) and 1,3-propanedithiol (207 muL, 2 mmol). The reaction mixture was heated under argon at 130 C for 12 h. After cooling to room temperature, water (10 mL) was added. The pH of the reaction mixture was adjusted to 3-4 using 5% HCl. The resulting mixture was extracted with ethyl acetate (15 mL ×2). The organic layer was washed with water and brine, dried over anhydrous MgSO4 and concentrated using rotary evaporator. The crude product was purified by silica gel column chromatography using ethyl acetate/n-hexane as eluent to afford the corresponding heteroaryl thiols 3.
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