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[ CAS No. 22280-60-0 ] {[proInfo.proName]}

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Chemical Structure| 22280-60-0
Chemical Structure| 22280-60-0
Structure of 22280-60-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 22280-60-0 ]

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Product Details of [ 22280-60-0 ]

CAS No. :22280-60-0 MDL No. :MFCD00234160
Formula : C6H5ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GHSRMSJVYMITDX-UHFFFAOYSA-N
M.W : 172.57 Pubchem ID :253123
Synonyms :

Calculated chemistry of [ 22280-60-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.04
TPSA : 58.71 ?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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 2.04
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 0.22
Log Po/w (SILICOS-IT) : 0.3
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.506 mg/ml ; 0.00293 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.217 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.679 mg/ml ; 0.00394 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 22280-60-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 22280-60-0 ]

* 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 [ 22280-60-0 ]

[ 22280-60-0 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 1824-81-3 ]
  • [ 22280-60-0 ]
  • 2
  • [ 22280-60-0 ]
  • [ 25391-81-5 ]
  • 3
  • [ 110-85-0 ]
  • [ 22280-60-0 ]
  • 1-(6-methyl-5-nitro-pyridin-2-yl)-piperazine [ No CAS ]
  • 4
  • [ 22280-60-0 ]
  • [ 152192-96-6 ]
  • [ 954369-02-9 ]
YieldReaction ConditionsOperation in experiment
70.2% With lithium hydride; In toluene; at 90℃; for 4h; u. r2-(5-Amino-6-methyl-pyridin-2-yloxy)-ethyll-propyl-carbamic acid ferf-butyl esteru.1 [2-(6-Methyl-5-nitro-pyridin-2-yloxy)-ethyl]-propyl-carbamic acid te/t-butyl esterA mixture of <strong>[22280-60-0]6-chloro-2-methyl-3-nitro-pyridine</strong> (1 g, 5.79 mmol), (2-hydroxy- ethyl)-propyl-carbamic acid te/t-butyl ester (1.18 g, 5.79 mmol) and lithium hydride (0.05 g, 6.37 mmol) in toluene (5 ml) was stirred at 900C for 4 h. After evaporation of the solvent under reduced pressure the residue was <n="131"/>purified by silica gel chromatography with heptane/ethyl acetate (10:0; 8:2; 0:10) as eluent to provide 1.38 g (70.2percent) of the product.MS (ESI) m/z: 284.15 [M+H(-[terf-butyl])]+
  • 5
  • [5-isopropyl-3-(2-trifluoromethoxy-phenyl)-3H-[1,2,3]triazol-4-yl]-methanol [ No CAS ]
  • [ 22280-60-0 ]
  • [ 959801-02-6 ]
YieldReaction ConditionsOperation in experiment
96% With caesium carbonate;racemic-2-(di-tert-butylphosphino)-1,1?-binaphthyl; palladium diacetate; at 70℃; Step A; To an ambient temperature solution of [5-isopropyl-3-(2-trifluoromethoxy- phenyl)-3H-[l,2,3]triazol-4-yl]-methanol (2.0 g, 6.64 mmol) in degassed toluene (22 mL) are added <strong>[22280-60-0]6-chloro-2-methyl-3-nitro-pyridine</strong> (1.15 g, 6.64 mmol), cesium carbonate (3.25 g, 9.96 mmol), 2-(di-t-butylphosphino)-l,l '-binapthyl (332 mg, 0.833 mmol, 12.5 molpercent), and palladium (II) acetate (150 mg, 0.666 mmol, 10 molpercent). The reaction mixture is heated to 70 0C overnight. The reaction is filtered through a pad of diatomaceous earth. The filtrate is concentrated and the residue is chromatographed (SiO2 120 g, 0percent to 20percent EtOAc/Hexane to yield 6-[5-Isopropyl-3-(2-trifluoromethoxy-phenyl)-3H- [l,2,3]triazol-4-ylmethoxy]-2-methyl-3-nitro-pyridine (2.78 g, 96percent). 1H NMR (400 MHz, CDCl3) delta 8.23 (d, IH, J=8.8 Hz), 7.61-7.53 (m, 2H), 7.48-7.42 (m, 2H), 6.51 (d, IH, J=8.8 Hz), 5.42 (s, 2H), 3.26 (sept, IH, J=7.0 Hz), 2.71 (s, 3H), 1.43 (d, 6H, J=7.0 Hz).
  • 6
  • [ 22280-60-0 ]
  • [ 959631-55-1 ]
  • [ 959631-51-7 ]
YieldReaction ConditionsOperation in experiment
94% With caesium carbonate;palladium diacetate; johnphos; In toluene; at 20 - 70℃; Preparation 206-r4-Isopropyl-2-(2-trifluoromethoxy-phenyl)-2H-pyrazol-3-ylmethoxy1-2-methyl-3- nitro-pyridineTo an ambient temperature solution of [4-Isopropyl-2-(2-trifluoromethoxy- phenyl)-2H-pyrazol-3-yl] -methanol (2.0 g, 6.66 mmol) in degassed toluene (22 mL) is added 6-Chloro-2-methyl-3-nitro-pyridine (1.15 g, 6.66 mmol), cesium carbonate (3.25 g, 9.99 mmol), 2-(Di-t-butylphosphino)-l,l'-binapthyl (332 mg, 0.833 mmol, 12.5 molpercent), and palladium (II) acetate (150 mg, 0.666 mmol, 10 molpercent). The reaction mixture is heated to 70 0C overnight. The reaction mixture is filtered through a pad of Celite.(R)., is concentrated under reduced pressure, and is chromatographed (0percent to 20percent EtO Ac/Hex) to yield the title compound (2.73 g, 94percent). 1H NMR (400 MHz, CDCl3) delta 8.22 (d, IH, J=8.8 Hz), 7.64 (s, IH), 7.52 (dd, IH, J=7.8, 1.7 Hz), 7.49-7.44 (m, IH), 7.41-7.34 (m, 2H), 6.51 (d, IH, J=9.2 Hz), 5.35 (s, 2H), 3.05 (sept, IH, J=7.0 Hz),2.72 (s, 3H), 1.29 (d, 6H, J=7.0 Hz).
  • 7
  • [ 67-56-1 ]
  • [ 22280-60-0 ]
  • [ 5467-69-6 ]
YieldReaction ConditionsOperation in experiment
97% Sodium metal (0.119g, 5.1mmol) was dissolved in methanol (6ml) at 0°C (ice bath), <strong>[22280-60-0]6-chloro-2-methyl-3-nitro-pyridine</strong> (0.30g, 1.7mmol) was added and the mixture was stirred at 0°C until the complete consumption of <strong>[22280-60-0]6-chloro-2-methyl-3-nitro-pyridine</strong> (4h). Acetic acid (0.306g, 5.1mmol) was added and the solution was concentrated under reduced pressure. The residue was dissolved in ethyl acetate (20 ml), washed with water (10 ml), dried over anhydrous Na2SO4, filtered and the solvent was removed under reduced pressure to give 0.28g (97percent) 6-methoxy-2-methyl-3-nitropyridine as colourless powder.
  • 8
  • [ 22280-60-0 ]
  • 7-{4-[4-(6-methyl-5-nitro-2-pyridinyl)-1-piperazinyl]butoxy}-3,4-dihydro-2(1H)-quinolinone [ No CAS ]
  • 9
  • [ 22280-60-0 ]
  • [ 329947-26-4 ]
  • 10
  • [ 22280-60-0 ]
  • [ 329945-01-9 ]
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