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[ CAS No. 1260797-60-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1260797-60-1
Chemical Structure| 1260797-60-1
Chemical Structure| 1260797-60-1
Structure of 1260797-60-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1260797-60-1 ]

CAS No. :1260797-60-1 MDL No. :MFCD11976872
Formula : C10H9ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ARIYWSAZEIQRAW-UHFFFAOYSA-N
M.W :224.64 Pubchem ID :73554937
Synonyms :

Calculated chemistry of [ 1260797-60-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.29
TPSA : 43.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 2.94
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 1.5
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 2.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.105 mg/ml ; 0.000467 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.0682 mg/ml ; 0.000304 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.145 mg/ml ; 0.000646 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 1260797-60-1 ]

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

Application In Synthesis of [ 1260797-60-1 ]

* 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 [ 1260797-60-1 ]

[ 1260797-60-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1072-98-6 ]
  • [ 1260797-60-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 2 h / 100 °C 2: sodium carbonate; potassium carbonate; potassium hydrogencarbonate / 1,4-dioxane; toluene; N,N-dimethyl-formamide / 3 h / 160 °C
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide / 2 h / 65 °C 2: sodium hydrogencarbonate / N,N-dimethyl-formamide / 3 h / 85 °C
  • 2
  • [ 105-36-2 ]
  • [ 36172-58-4 ]
  • [ 1260797-60-1 ]
YieldReaction ConditionsOperation in experiment
35 g With sodium carbonate; potassium carbonate; potassium hydrogencarbonate In 1,4-dioxane; N,N-dimethyl-formamide; toluene at 160℃; for 3h; 6 N, N-dimethylformamide dimethyl acetal (97 mL) was used as a solvent and a starting material in the reaction with 2-amino-5-chloropyridine (25.7 g, 200 mmol) at 100 ° C for 2 hours. N, N- dimethyl -N'-2- (5- chloro - pyridin) yl - formamidine intermediate, rotary evaporated to remove excess N, N- dimethylformamide dimethyl acetal, was added 20 mL ( 19g) N, N- dimethylformamide (DMF), 60mL (62g) in dioxane, 0mL (52g) in toluene, Na2CO3 (21.2g, 200mmol), K2CO3 (13.9g, 100mmol), KHCO3 (20g, 200 mmol)And ethyl bromoacetate (83.5 g, 500 mmol) at 160 ° C for 3 hours. The reaction was cooled to room temperature and 600 mL of water and 200 mL of ethyl acetate were added. The organic phase was separated and the aqueous phase was extracted with ethyl acetate (2 x 150 mL), washed with 200 mL saturated brine, dried over anhydrous Na2SO4, filtered and the filtrate concentrated to give 6-chloroimidazo [1,2-a] pyridine-3-carboxylic acid The crude product was recrystallized from a mixed solution of n-hexane: ethyl acetate = 3: 1 (volume ratio) to give 35 g of pure product in a yield of 65.7%.
  • 3
  • [ 1260797-60-1 ]
  • [ 138642-97-4 ]
YieldReaction ConditionsOperation in experiment
81.2% With sodium hydroxide; lithium hydroxide In ethanol; water at 20℃; for 5h; 6 ethyl 6-Chloroimidazo [1,2-a] pyridine-3-carboxylate was added to a 250 mL single-necked flask(22.5 g, 100 mmol) and 100 mL of ethanol,Lithium hydroxide (4.8 g, 200 mmol) and sodium hydroxide (2 g, 50 mmol) were dissolved in 20 mL of water and added to the reaction flask.After stirring for 5 h at 20 ° C, the reaction was over and the reaction was terminated. The reaction was neutralized with 30% hydrochloric acid to pH = 5 and filtered. The cake was washed with a small amount of water and dried to give 6-chloroimidazo [1,2-a] Pyridine-3-carboxylic acid was obtained in a yield of 81.2%.
With water; potassium hydroxide In 1,4-dioxane at 90℃; for 2h; 6-Chloroimidazo[1,2-a]pyridine-3-carboxylic acid (Intermediate BHN) [00588] To a solution of ethyl 6-chloroimidazo[1,2-a]pyridine-3-carboxylate (500 mg, 2.23 mmol, CASNo. 1260797-60-1) in dioxane/H2O (6 mL) was added KOH (499 mg, 8.90 mmol) in one portion. The mixture was stirred at 90 °C for 2 h. The residue was poured into water (3 mL) and adjusted to pH=3 with 2 N HCl. A solid precipitated and was filtered. The filtered cake was wash with EtOAc (5 mL*3) and dried in vacuo to give crude title compound (300 mg, 68% yield) as a gray solid. 1H NMR (400 MHz, DMSO-d6) δ = 9.50 - 9.14 (m, 1H), 8.38 (s, 1H), 8.02 - 7.54 (m, 2H).
  • 4
  • [ 57040-81-0 ]
  • [ 105-36-2 ]
  • [ 1260797-60-1 ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogencarbonate In N,N-dimethyl-formamide at 85℃; for 3h;
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