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CAS No. : | 7477-63-6 | MDL No. : | MFCD00022796 |
Formula : | C8H4ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MPLXQMMMGDYXIT-UHFFFAOYSA-N |
M.W : | 181.58 | Pubchem ID : | 344135 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 47.17 |
TPSA : | 46.17 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) : | -6.37 cm/s |
Log Po/w (iLOGP) : | 1.09 |
Log Po/w (XLOGP3) : | 1.46 |
Log Po/w (WLOGP) : | 0.9 |
Log Po/w (MLOGP) : | 0.75 |
Log Po/w (SILICOS-IT) : | 2.15 |
Consensus Log Po/w : | 1.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.26 |
Solubility : | 1.01 mg/ml ; 0.00555 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.04 |
Solubility : | 1.67 mg/ml ; 0.00921 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.39 |
Solubility : | 0.0735 mg/ml ; 0.000405 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.56 |
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 |
---|---|---|
74% | Stage #1: With hydrazine hydrate In water at 140℃; for 6 h; Stage #2: With hydrogenchloride In water at 20℃; for 12 h; |
General procedure: Isatins (1a–j, 3.0 g), hydrazine hydrate (80percent, 13 mL) and water (13 mL) were added to a flask equipped with a thermometer with vigorous stirring. The reaction mixture was kept at 140 °C in an oil bath for 6 h before being cooled to r.t., when hydrochloric acid (2.0 mol L−1) was added to bring the pH to pH 2. The reaction mixture was stirred at r.t. for 12 h. Compounds 2a–j were obtained by filtering under vacuum and recrystallisation from absolute ethanol. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | at 50 - 85℃; | In a 250 mL four-necked flask,(0.025 mol) of N- (2-chlorophenyl) -2-isonitrosonoacetanilide was added portionwise to 15 mL of concentrated sulfuric acid,Feeding process temperature does not exceed 50 ,Feeding complete,Was slowly stirred reaction warmed to 85 ,Reaction completed,The reaction solution was quenched with vigorous stirring into 100 mL of crushed ice,After stirring for 1 hour,filter,dry,Methanol to obtain 2.97 g of 7-chloroisatin as a pale yellow solid (yield 65percent). |
14.17 g | at 50 - 65℃; for 1.33333 h; | General procedure: 4.2 General procedure for the synthesis of 5 and 10a–g: (a) A 500 ml, three-necked, round-bottomed flask fitted with a condenser and a thermometer was charged with chloral hydrate (16.50 g, 0.1 mol) and 220 ml of water. Then anhydrous sodium sulfate (15.00 g), aniline derivative (0.1 mol), HCl solution (5.2 percent, 70 ml), and hydroxylamine hydrochloride (20.81 g, 0.3 mol, in 95 ml of water) were added in successively. After being heated to reflux for 1 h, the reaction mixture was cooled to room temperature. The intermediate compound (anilide derivative) was collected by filtration and dried, which was used for next step without further purification. (b) A 100 ml, three-necked, round-bottomed flask fitted with a thermometer was charged with concentrated sulfuric acid (10 equiv). After heating to 50 °C with stirring, the dried product (1 equiv) from the above step was added in over a period of 20 min. The resulting solution was heated to 65 °C and kept for 1 h and then cooled down to room temperature with an ice bath. The precipitate was filtered out and dried to get the target compounds. The dried product from the above step (15.4 g, 0.095 mol) was added into concentrated sulfuric acid (50 ml) in a period of 20 min at 50 °C. Then the resulted mixture was heated to 65 °C and kept for 1 h. The mixture was poured into ice water. The precipitate in the mixture was filtered out and dried. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66.5% | With hydrogenchloride; hydroxylamine hydrochloride; sodium sulfate In water at 90℃; for 0.0833333 h; | General procedure: To a solution of 120mL water, chloral hydrate (8.93g, 0.054mol), anhydrous sodium sulfate (130g, 0.40mol), aniline or substituted aniline 5 (0.05mol), hydroxylammonium chloride (10.98g, 0.158mol) and concentrated hydrochloric acid (43mL) were added respectively. Subsequently, the resulting suspension was heated to 90°C for 5min and cooled to room temperature. After filtration and washing with water (2×20mL), the crude material was obtained. The crude was added in batches to a 250mL, three mouth flask filled with concentrated sulfuric acid (32.6mL) at the temperature of 65°C and then heated up to 80°C for 20min. The reaction solution was cooled to room temperature and poured onto 500g of ice water and stirred vigorously for 4h. Intermediates 6a–i were isolated by filtration, washing with water, and recrystallization from ethanol with yields from 25.7percent to 73.2percent. |
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