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[ CAS No. 288-16-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 288-16-4
Chemical Structure| 288-16-4
Structure of 288-16-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 288-16-4 ]

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Product Details of [ 288-16-4 ]

CAS No. :288-16-4 MDL No. :MFCD00020818
Formula : C3H3NS Boiling Point : -
Linear Structure Formula :- InChI Key :ZLTPDFXIESTBQG-UHFFFAOYSA-N
M.W : 85.13 Pubchem ID :67515
Synonyms :

Calculated chemistry of [ 288-16-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 22.11
TPSA : 41.13 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : -0.4
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 0.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.73
Solubility : 1.6 mg/ml ; 0.0188 mol/l
Class : Very soluble
Log S (Ali) : -1.43
Solubility : 3.15 mg/ml ; 0.037 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.19
Solubility : 5.55 mg/ml ; 0.0652 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 288-16-4 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P264-P280-P370+P378-P303+P361+P353 UN#:1993
Hazard Statements:H315-H319-H225 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 288-16-4 ]

* 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 [ 288-16-4 ]

[ 288-16-4 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 64527-28-2 ]
  • [ 288-16-4 ]
  • 2
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  • [ 6628-86-0 ]
  • [ 39254-70-1 ]
  • 3
  • [ 288-16-4 ]
  • [ 108-24-7 ]
  • [ 3684-00-2 ]
  • 4
  • [ 288-16-4 ]
  • [ 100-39-0 ]
  • [ 38769-54-9 ]
  • 6
  • [ 288-16-4 ]
  • [ 620-05-3 ]
  • [ 38769-56-1 ]
  • 7
  • [ 288-16-4 ]
  • [ 70-11-1 ]
  • [ 38769-62-9 ]
  • 8
  • [ 288-16-4 ]
  • [ 67-64-1 ]
  • [ 56615-19-1 ]
  • 9
  • [ 288-16-4 ]
  • [ 77-78-1 ]
  • 2-Methylisothiazolinium [ No CAS ]
  • 10
  • [ 288-16-4 ]
  • [ 24340-77-0 ]
YieldReaction ConditionsOperation in experiment
15% With bromine; acetic acid; at 95℃; for 6.33h; To a solution of <strong>[288-16-4]isothiazol</strong>e (5.0 g, 58.82 mmol) in AcOH (37 mL) was added Br2 (12.5 g, 78.12 mmol) dropwise at 95 oC over 20 min and the mixture was stirred for 6 h at 95 oC, then cooled to RT, and poured into ice water (100 mL). The resulting mixture was extracted with Et2O (200 mL x 2). The organic phases were washed with 6N NaOH to pH at 7~8, dried over anhydrous Na2SO4 and filtered. The filtrate was concentrated in vacuo, and the resulting residue was purified by distillation to afford 4-bromo<strong>[288-16-4]isothiazol</strong>e as a white solid (1.5 g, 15%).
  • 11
  • [ 288-16-4 ]
  • [ 10271-91-7 ]
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  • [ 611-94-9 ]
  • [ 118173-45-8 ]
  • 14
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  • [ 119-61-9 ]
  • [ 101988-13-0 ]
  • 15
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  • [ 5162-03-8 ]
  • [ 118173-48-1 ]
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