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[ CAS No. 69045-79-0 ] {[proInfo.proName]}

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Chemical Structure| 69045-79-0
Chemical Structure| 69045-79-0
Structure of 69045-79-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 69045-79-0 ]

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Product Details of [ 69045-79-0 ]

CAS No. :69045-79-0 MDL No. :MFCD01863635
Formula : C5H3ClIN Boiling Point : -
Linear Structure Formula :- InChI Key :QWLGCWXSNYKKDO-UHFFFAOYSA-N
M.W : 239.44 Pubchem ID :4397176
Synonyms :

Calculated chemistry of [ 69045-79-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 3.05
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.0891 mg/ml ; 0.000372 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 1.01 mg/ml ; 0.00422 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.6
Solubility : 0.0606 mg/ml ; 0.000253 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 69045-79-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 69045-79-0 ]

* 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 [ 69045-79-0 ]

[ 69045-79-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 69045-79-0 ]
  • [ 13472-61-2 ]
  • 2
  • [ 69045-79-0 ]
  • [ 73177-35-2 ]
  • 1-(6-chloropyridin-3-yl)-2-methyl-1H-pyrrolo[3,2-b]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
49% sealed tube, a solution of compound XXIII (Example 2) (0.500 g, 3.70 mmol) in dimethylsulfoxide (50 mL) was treated with potassium carbonate (1.30 g, 9.40 mmol), 2- chloro 5- iodo pyridine (0.906 g, 3.78 mmol), and 8-hydroxy quinnoline (0.109 g, 7.00 mmol). The mixture was sparged with nitrogen gas for 30 min and then copper (I) iodide 10 (0.085 g, 0.700 mmol) was added to the reaction mixture. The system was sealed and then heated at 110 C for 8 h. After cooling to room temperature, the reaction mixture was diluted with cold water (100 mL) and extracted with ethyl acetate (3 x 250 mL). The combined organic extracts were washed with brine (25 mL) and then dried over anhydrous sodium sulfate. The organic layer was then concentrated under reduced pressure and the remaining 15 residue was purified by chromatography on silica to afford XXIV (0.4 g, 49%) as yellow solid; 1H NMR (400 MHz, CDCl3 ) delta 8.46-8.43 (m, 2H), 7.66 (dd, J= 8.4, 2.6 Hz, 1H), 7.54 (d, J= 8.4 Hz, 1H), 7.31 (d, J= 8.2 Hz, 1H), 7.04 (dd, J= 8.2, 4.8 Hz 1H), 6.66 (s, 1H), 2.36 (s, 3H); MS (ESI, positive mode) m/z 244 (MH+)
  • 3
  • [ 13472-79-2 ]
  • [ 69045-79-0 ]
  • 4
  • [ 109-11-5 ]
  • [ 69045-79-0 ]
  • 4-(6-chloropyridin-3-yl)morpholin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
41% With copper(l) iodide; potassium carbonate; N,N`-dimethylethylenediamine; In 1,4-dioxane; at 110℃; for 1h;Microwave irradiation; Inert atmosphere; Compound 2-chloro-5-iodopyridine 75a (1 g, 4.18 mmol), <strong>[109-11-5]morpholin-3-one</strong> (422 mg, 4.17 mmol),N1, N2-dimethylethane-1,2-diamine (220 mg, 2.50 mmol),Cuprous iodide (318mg, 0.67mmol), potassium carbonate (1.154g, 8.35mmol) and 1,4-dioxane (15mL) were mixed,After deoxygenation, it was heated to 110 C in a microwave reactor under a nitrogen atmosphere and stirred for 1 hour.After cooling to room temperature, the solvent was removed under reduced pressure, and the residue was purified by silica gel column chromatography (dichloromethane / methanol = 100/0 to 19/1),The target product 4- (6-chloropyridin-3-yl) <strong>[109-11-5]morpholin-3-one</strong> 75b (363 mg, orange solid) was obtained in a yield of 41%.
41% With copper(l) iodide; potassium carbonate; N,N'-dimethyl-1,2-phenylenediamine; In 1,4-dioxane; at 110℃; for 1h;Inert atmosphere; Microwave irradiation; Compound 2-chloro-5-iodopyridine 75a (1 g, 4.18 mmol), <strong>[109-11-5]morpholin-3-one</strong> (422 mg, 4.17 mmol), N1,N2-dimethylethane-1,2-diamine ( 220mg, 2.50mmol), cuprous iodide (318mg, 0.67mmol), potassium carbonate (1.154g, 8.35mmol) and 1,4-dioxane (15mL) were mixed, deoxygenated and reacted with microwave under nitrogen atmosphere was heated to 110C and stirred for 1 hour.After cooling to room temperature, the solvent was removed under reduced pressure, and the residue was purified by silica gel column chromatography (dichloromethane/methanol=100/0 to 19/1) to obtain the target product 4-(6-chloropyridin-3-yl)? Linn-3-one 75b (363 mg, orange solid), yield: 41%.
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