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CAS No. : | 4812-45-7 | MDL No. : | MFCD00005692 |
Formula : | C7H4ClN3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UOWPRWCAMGTPHI-UHFFFAOYSA-N |
M.W : | 197.58 | Pubchem ID : | 78534 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.93 |
TPSA : | 74.5 Ų |
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) : | -5.84 cm/s |
Log Po/w (iLOGP) : | 0.93 |
Log Po/w (XLOGP3) : | 2.34 |
Log Po/w (WLOGP) : | 2.12 |
Log Po/w (MLOGP) : | 1.71 |
Log Po/w (SILICOS-IT) : | 0.48 |
Consensus Log Po/w : | 1.52 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.99 |
Solubility : | 0.204 mg/ml ; 0.00103 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.54 |
Solubility : | 0.0565 mg/ml ; 0.000286 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.91 |
Solubility : | 0.242 mg/ml ; 0.00122 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.9 |
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: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | Stage #1: With sodium hydroxide In water Stage #2: With sodium hypochlorite In water at 0℃; for 5.25 h; Stage #3: With hydrogenchloride In water |
EXAMPLE 112A 3-chloro-5-nitro-1H-indazole A mixture of NaOH (5.00 g, 125 mmol) in H2O (150 mL) was added 5-nitroindazole (5.00 g, 30.7 mmol), and the mixture was heated until a red solution formed. The mixture was cooled in an ice-water bath for 15 minutes, NaClO (60.0 mL, 5.25percent, 45.0 mmol) was added and the mixture stirred at 0° C. for 5 hour after which the pH was adjusted to 7 with diluted HCl. The mixture was extracted with ethyl acetate, and the combined organic layer washed with H2O and concentrated under reduced pressure. The residue was purified by flash chromatography to provide the title compound (5.5 g, 92percent). 1H NMR (300 MHz, DMSO-d6) ppm 7.78 (m, 1H), 8.28 (m, 1H), 8.61 (m, 1H), MS (DCI/NH3) m/z 197[M+H]+. |
92% | Stage #1: With sodium hydroxide In water at 0℃; for 0.25 h; Heating Stage #2: With sodium hypochlorite In water at 0℃; for 5 h; Stage #3: With hydrogenchloride In water |
Example 112; 1-[3-chloro-1-(2-pyrrolidin-1-yl-ethyl)-1H-indazol-5-yl]-3-(4-phenoxy-phenyl)-urea; Example 112A; 3-chloro-5-nitro-1H-indazole; A mixture of NaOH (5.00 g, 125 mmol) in H2O (150 mL) was added 5-nitroindazole (5.00 g, 30.7 mmol), and the mixture was heated until a red solution formed. The mixture was cooled in an ice-water bath for 15 minutes, NaClO (60.0 mL, 5.25percent, 45.0 mmol) was added and the mixture stirred at 0° C. for 5 hour after which the pH was adjusted to 7 with diluted HCl. The mixture was extracted with ethyl acetate, and the combined organic layer washed with H2O and concentrated under reduced pressure. The residue was purified by flash chromatography to provide the title compound (5.5 g, 92percent). 1H NMR (300 MHz, DMSO-d6) ppm 7.78 (m, 1H), 8.28 (m, 1H), 8.61 (m, 1H), MS (DCI/NH3) m/Z 197[M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
544 mg | With tin(II) chloride dihdyrate In ethanolReflux | 1.00 g (5.06 mmol) of 3-chloro-5-nitro-1H-indazole wassuspended in 50 ml of ethanol, and 5.71 g (25.3 mmol) of tin(II) chloridedihydrate were added. The mixture was left to stir at reflux overnight,saturated aqueous sodium bicarbonate solution was then added and the mixturewas extracted three times with ethyl acetate. The combined organic phases weredried over magnesium sulphate and the solvent was removed under reducedpressure. The mixture was triturated with ten'-butyl methyl ether and the solidwas filtered off with suction. Yield: 544 mg (purity 90percent, 58percent of theory) |
[ 1207175-10-7 ]
3,5-Dichloro-6-methyl-1H-indazole
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