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[ CAS No. 138006-41-4 ] {[proInfo.proName]}

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Chemical Structure| 138006-41-4
Chemical Structure| 138006-41-4
Structure of 138006-41-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 138006-41-4 ]

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Product Details of [ 138006-41-4 ]

CAS No. :138006-41-4 MDL No. :MFCD06659484
Formula : C5H2BrCl2N Boiling Point : No data available
Linear Structure Formula :- InChI Key :CDBHWRZEXFQNBI-UHFFFAOYSA-N
M.W : 226.89 Pubchem ID :12901596
Synonyms :

Calculated chemistry of [ 138006-41-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.96
TPSA : 12.89 ?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) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 3.17
Log Po/w (WLOGP) : 3.15
Log Po/w (MLOGP) : 2.44
Log Po/w (SILICOS-IT) : 3.39
Consensus Log Po/w : 2.84

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.74
Solubility : 0.0416 mg/ml ; 0.000183 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.176 mg/ml ; 0.000774 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.12
Solubility : 0.0174 mg/ml ; 0.0000766 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 138006-41-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 138006-41-4 ]

* 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 [ 138006-41-4 ]

[ 138006-41-4 ] Synthesis Path-Downstream   1~15

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  • [ 208516-15-8 ]
  • [ 217090-24-9 ]
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  • etoricoxib [ No CAS ]
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  • [ 138006-41-4 ]
  • N-tert-Butyl-4-(5-chloro-6'-methyl-[2,3']bipyridinyl-3-yl)-benzenesulfonamide [ No CAS ]
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  • [ 1072-98-6 ]
  • potassium nitrite [ No CAS ]
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  • [ 126642-39-5 ]
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  • [ 138126-72-4 ]
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  • 13
  • [ 137628-16-1 ]
  • [ 138006-41-4 ]
YieldReaction ConditionsOperation in experiment
81.76 g (89%) With trichlorophosphate; In N,N-dimethyl-formamide; EXAMPLE 3 3-Bromo-2,5-dichloropyridine To a solution of 3-bromo-5-chloropyridin-2-one (84.3 g, 0.404 mol) in DMF (100 mL) was added POCl3 (56.5 mL, 0.61 mol) via dropping funnel over 3 hours at room temperature. The resulting black solution was then heated to 70 C. and allowed to stir for 3 days. After cooling to room temperature, the solution was poured into 1 L of ice/water, filtered, and the solid dried in a vacuum oven to provide 81.76 g (89%) of the desired 3-bromo-2,5-dichloropyridine as an off-white solid, m.p. 39-41 C.: IR(CHCl3) 3867, 3663, 2989, 2734, 1812, 1606, 1547, 1400, 1366, 1230, 1155, 1129, 1074, 1027, 894, 658, 563 cm-1; 1 H NMR (300 MHz, CDCl3) delta 8.0 (d, 1H, J=2.2 Hz), 8.35 (d, 1H, J=2.2 Hz); 13 C NMR (CDCl3) delta 120.43, 130.74, 141.46, 146.64, 148.99; exact mass calculated for C5 H2 NBrCl2 =224.8748; high resolution mass spec. 224.8764.
  • 14
  • [ 138006-41-4 ]
  • [ 59782-85-3 ]
YieldReaction ConditionsOperation in experiment
With n-butyllithium; carbon dioxide; In petroleum; di-isopropyl ether; water; Reference Example 9 A solution of <strong>[138006-41-4]3-bromo-2,5-dichloropyridine</strong> (10g) in diisopropyl ether was added dropwise to a stirred solution of n-butyllithium (2.5 M in hexanes, 17.7ml) in diisopropyl ether at -70oC under an inert atmosphere so that the reaction temperature did not exceed -68oC. An excess of solid carbon dioxide was then added to the suspension and the mixture was stirred for 2 hours (excess carbon dioxide evaporates, temperature reaches 10oC.). Ice/water was added, the mixture was stirred. The layers were separated. The aqueous layer was acidified to pH 2 with concentrated hydrochloric acid. The resulting precipitate was extracted into diethyl ether. The ether extracts were washed with water, dried (magnesium sulphate) and evaporated to yield a solid which was triturated in light petroleum to yield 2,5-dichloronicotinic acid as a cream solid (7.04g), m.p. 160-162oC.
  • 15
  • [ 936011-18-6 ]
  • [ 138006-41-4 ]
  • [ 936011-19-7 ]
YieldReaction ConditionsOperation in experiment
With n-butyllithium; In hexane; di-isopropyl ether; at -78℃; for 0.5h; To a stirred solution of nBuLi (1.6 M in hexane, 10.4 mL, 16.6 mL) in diisopropyl ether (30 mL) was added <strong>[138006-41-4]3-bromo-2,5-dichloropyridine</strong> (3.78 g, 16.6 mmol) in diisopropylether (10 mL) slowly at -78 0C. The resulting suspension was treated with 2-methoxy-5-vinylisonicotinaldehyde (1.36 g, 8.33 mmol) in diisopropylether (10 mL) and allowed to stir for 30 min at -78 0C followed by warming to room temperature. The mixture was diluted with EtOAc, washed with water and brine, dried (Na2SO4), concentrated, and purified by flash chromatography to afford the title compound. 1H NMR (600 MHz, CDCl3) delta 8.32 (d, IH); 8.25 (s, IH); 7.69 (d, IH); 6.71 (dd, IH); 6.68 (s, IH); 6.21 (s, IH); 5.57 (dd, IH); 5.30 (dd, IH); 3.95 (s, 3H).
With n-butyllithium; In hexane; di-isopropyl ether; at -78℃; for 0.5h; Step 3: (2,5-dichloropyridin-3-yl)(2-methoxy-5-vinylpyridin-4-yl)methanol; To a stirred solution of nBuLi (1.6 M in hexane, 10.4 mL, 16.6 mL) in diisopropyl ether (30 mL) was added <strong>[138006-41-4]3-bromo-2,5-dichloropyridine</strong> (3.78 g, 16.6 mmol) in diisopropylether (10 mL) slowly at -78 0C. The resulting suspension was treated with 2-methoxy-5-vinylisonicotinaldehyde (1.36 g, 8.33 mmol) in diisopropylether (10 mL) and allowed to stir for 30 min at -78 0C followed by warming to room temperature. The mixture was diluted with EtOAc, washed with water and brine, dried (Na2SO4), concentrated, and purified by flash chromatography to afford the title compound. 1H NMR (600 MHz, CDCl3) delta 8.32 (d, IH); 8.25 (s, IH); 7.69 (d, IH); 6.71 (dd, IH); 6.68 (s, IH); 6.21 (s, IH); 5.57 (dd, IH); 5.30 (dd, IH); 3.95 (s, 3H).
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