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[ CAS No. 2516-40-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2516-40-7
Chemical Structure| 2516-40-7
Structure of 2516-40-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2516-40-7 ]

CAS No. :2516-40-7 MDL No. :MFCD02681887
Formula : C7H4BrNS Boiling Point : -
Linear Structure Formula :- InChI Key :DRLMMVPCYXFPEP-UHFFFAOYSA-N
M.W : 214.08 Pubchem ID :612040
Synonyms :

Calculated chemistry of [ 2516-40-7 ]      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) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 3.06
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 3.87
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.7
Solubility : 0.0429 mg/ml ; 0.0002 mol/l
Class : Soluble
Log S (Ali) : -3.49
Solubility : 0.0698 mg/ml ; 0.000326 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 : 2.27

Safety of [ 2516-40-7 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2516-40-7 ]

* 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 [ 2516-40-7 ]

[ 2516-40-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 2516-40-7 ]
  • [ 15181-11-0 ]
  • 2-(2,4-di-tert-butyl-6-methylphenyl)benzo[d]thiazole [ No CAS ]
  • 2
  • [ 2516-40-7 ]
  • [ 15016-42-9 ]
  • 2-(2-vinylphenyl)benzo[d]thiazole [ No CAS ]
  • 3
  • [ 2516-40-7 ]
  • [ 15016-42-9 ]
  • 5-methyl-6H-benzo[4,5]thiazolo[2,3-a]isoquinolin-6-one [ No CAS ]
  • 4
  • [ 2516-40-7 ]
  • [ 76593-36-7 ]
  • N-(6-chloro-4,5-dimethylpyridazin-3-yl)-1,3-benzothiazol-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% With sodium hydride; In 1,4-dioxane; mineral oil; for 16.0h;Reflux; To a solution of <strong>[76593-36-7]3-amino-6-chloro-4,5-dimethylpyridazine</strong> (450 mg, 2.86 mmol, 1 eq) and 2- bromo-1,3-benzothiazole (672 mg, 3.14 mmol, 1.1 eq) in 1,4-dioxane (20 mL) was added sodium hydride (60% dispersion; 457 mg, 11.42 mmol, 4 eq) portionwise and the mixture was refluxed for 16 h. The reaction mixture was allowed to cool to ambient temperature and then quenched with acetic acid. The mixture was diluted with ethyl acetate (200 mL) and washed with aqueous saturated sodium bicarbonate (100 mL), and brine (100 mL). The organic extract was dried (magnesium sulfate) and concentrated in vacuo. Purification by automated flash column chromatography (CombiFlash Rf, 40 g RediSep silica cartridge) eluting with a gradient of 0- 3% methanol in dichloromethane afforded the desired product as a yellow solid (673 mg, 2.32 mmol, 81%). LC/MS (C13H11ClN4S) 291 [M+H]+; RT 1.22 (LCMS-V-B1) 1H NMR (400 MHz, DMSO-d6) d 11.80 (br s, 1H), 7.86 (d, J = 7.75 Hz, 1H), 7.50 (s, 1H), 7.40 (td, J = 1.28, 7.69 Hz, 1H), 7.22 (t, J = 7.67 Hz, 1H), 2.37 (s, 3H), 2.33 (s, 3H).
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