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CAS No. : | 635702-60-2 | MDL No. : | MFCD09258896 |
Formula : | C9H12ClN3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DYTQJZDNKWQSLS-UHFFFAOYSA-N |
M.W : | 197.67 | Pubchem ID : | 46864001 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 57.33 |
TPSA : | 43.84 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.02 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.09 |
Log Po/w (WLOGP) : | 2.27 |
Log Po/w (MLOGP) : | 1.46 |
Log Po/w (SILICOS-IT) : | 1.15 |
Consensus Log Po/w : | 1.4 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.89 |
Solubility : | 0.252 mg/ml ; 0.00127 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.64 |
Solubility : | 0.452 mg/ml ; 0.00229 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.49 |
Solubility : | 0.64 mg/ml ; 0.00324 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.61 |
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 |
---|---|---|
96% | With hydrogenchloride; tin(ll) chloride In diethylene glycol dimethyl ether; water at 0℃; for 0.583333 h; | To a stirred solution of 2, [3-DIMETHYL-6-NITRO-2H-INDAZOLE] (1.13 g) in 2- methoxyethyl ether (12 [ML),] at [0] [C,] was added a solution of 4.48 g of tin [(LL)] chloride in 8.9 ml of concentrated HCI dropwise over 5 min. After the addition was complete, the ice bath was removed and the solution was allowed to stir for an additional 30 min. Approximately 40 ml of diethyl ether was added to reaction, resulting in precipitate formation. The resulting precipitate was isolated by filtration and washed with diethyl ether, and afforded a yellow solid (1.1 g, 95 [percent),] the HCI salt 2,3- [DIMETHYL-2H-INDAZOL-6-AMINE.APOS;H] NMR (300 MHz, [DMSO-D6)] 8 7. [77] (d, [J =] 8.9 [HZ,] [1 H),] 7.18 (s, [1 H),] 7.88 (m, [1 H),] 4.04 (s, 3H), 2.61 (s, 3H). MS [(ES+,] m/z) 162 (M+H). |
95% | With hydrogenchloride; tin(ll) chloride In diethylene glycol dimethyl ether; water at 0℃; for 0.583333 h; | To a stirred solution of 2,3-dimethyl-6-nitro-2H-indazole (1.13 g) in 2- methoxyethyl ether (12 ml), at 0 9C, was added a solution of 4.48 g of tin(ll) chloride in 8.9 ml of concentrated HCI dropwise over 5 min. After the addition was complete, the ice bath was removed and the solution was allowed to stir for an additional 30 min. Approximately 40 ml of diethyl ether was added to reaction, resulting in precipitate formation. The resulting precipitate was isolated by filtration and washed with diethyl ether, and afforded a yellow solid (1.1 g, 95 percent), the HCI salt 2,3-dimethyl-2H-indazol- 6-amine. 1H NMR (300 MHz, DMSO-d6) δ 7.77 (d, J = 8.9 Hz, 1 H), 7.18 (s, 1H), 7.88 (m, 1 H), 4.04 (s, 3H), 2.61 (s, 3H). MS (ES+, m/z) 162 (M+H). |
95% | With tin(ll) chloride In diethylene glycol dimethyl ether; water at 0℃; for 0.583333 h; | To a stirred solution of 2,3-dimethyl-6-nitro-2H-indazole (1.13 g) in 2- methoxyethyl ether (12 ml), at 0 9C, was added a solution of 4.48 g of tin(ll) chloride in 8.9 ml of concentrated HCI dropwise over 5 min. After the addition was complete, the ice bath was removed and the solution was allowed to stir for an additional 30 min. Approximately 40 ml of diethyl ether was added to reaction, resulting in precipitate formation. The resulting precipitate was isolated by filtration and washed with diethyl ether, and afforded a yellow solid (1.1 g, 95 percent), the HCI salt 2,3-dimethyl-2H-indazol- 6-amine. 1H NMR (300 MHz, DMSO-d6) δ 7.77 (d, J = 8.9 Hz, 1 H), 7.18 (s, 1 H), 7.88 (m, 1 H), 4.04 (s, 3H), 2.61 (s, 3H). MS (ES+, m/z) 162 (M+H). |
95% | With hydrogenchloride; tin(ll) chloride In diethylene glycol dimethyl ether; water at 0℃; for 0.583333 h; Inert atmosphere; Cooling with ice | Intermediate Example 11 Preparation of 2,3-dimethyl-2H-indazol-6-amine To a stirred solution of 18.5 g (0.11 mol) of 3-methyl-6-nitro-1H-indazole in 350 ml acetone, at room temperature, was added 20 g (0.14 mol) of trimethyloxonium tetraflouroborate. After the solution was allowed to stir under argon for 3 hours, the solvent was removed under reduced pressure. To the resulting solid was added saturated aqueous NaHCO3 (600 ml) and a 4:1 mixture of chloroform-isopropanol (200 ml), and the mixture was agitated and the layers were separated. The aqueous phase was washed with additional chloroform: isopropanol (4 x 200 ml) and the combined organic phase was dried (Na2SO4). Filtration and removal of solvent gave a tan solid. The solid was washed with ether (200 ml) to afford 2,3-dimethyl-6-nitro-2H-indazole as a yellow solid (15.85 g, 73 percent). 1H NMR (300 MHz, d6DMSO) δ 8.51 (s, 1H), 7.94 (d, J = 9.1 Hz, 1H), 7.73 (d, J = 8.9 Hz, 1H), 4.14 (s, 3H), 2.67 (s, 3H). MS (ES+, m/z) 192 (M+H).; To a stirred solution of 2,3-dimethyl-6-nitro-2H-indazole (1.13 g) in 2-methoxyethyl ether (12 ml), at 0 °C, was added a solution of 4.48 g of tin(II) chloride in 8.9 ml of concentrated HCl dropwise over 5 min. After the addition was complete, the ice bath was removed and the solution was allowed to stir for an additional 30 min. Approximately 40 ml of diethyl ether was added to reaction, resulting in precipitate formation. The resulting precipitate was isolated by filtration and washed with diethyl ether, and afforded a yellow solid (1.1 g, 95 percent), the HCl salt 2,3-dimethyl-2H-indazol-6-amine. 1H NMR (300 MHz, d6DMSO) δ 7.77 (d, J = 8.9 Hz, 1H), 7.18 (s, 1H), 7.88 (m, 1H), 4.04 (s, 3H), 2.61 (s, 3H). MS (ES+, m/z) 162 (M+H). |
95% | With hydrogenchloride; tin(ll) chloride In diethylene glycol dimethyl ether; water at 0℃; for 0.583333 h; | Intermediate Example 2 Preparation of 2,3-dimethyl-6-amino-2H-indazole Procedure 1: To a stirred solution of 2,3-dimethyl-6-nitro-2H-indazole (1.13 g) in 2-methoxyethyl ether (12 ml), at 0° C., was added a solution of 4.48 g of tin(II) chloride in 8.9 ml of concentrated HCl dropwise over 5 min. After the addition was complete, the ice bath was removed and the solution was allowed to stir for an additional 30 min. Approximately 40 ml of diethyl ether was added to reaction, resulting in precipitate formation. The resulting precipitate was isolated by filtration and washed with diethyl ether, and afforded a yellow solid (1.1 g, 95percent), the HCl salt 2,3-dimethyl-2H-indazol-6-amine. 1H NMR (300 MHz, DMSO-d6) δ 7.77 (d, J=8.9 Hz, 1H), 7.18 (s, 1H), 7.88 (m, 1H), 4.04 (s, 3H), 2.61 (s, 3H). MS (ES+, m/z) 162 (M+H). |
95% | With hydrogenchloride; tin(ll) chloride In diethylene glycol dimethyl ether; water at 0℃; for 0.583333 h; | Intermediate Example 2 Preparation of 2,3-dimethyl-6-amino-2H-indazole Procedure 1: To a stirred solution of 2,3-dimethyl-6-nitro-2H-indazole (1.13 g) in 2- methoxyethyl ether (12 ml), at 0 °C, was added a solution of 4.48 g of tin(II) chloride in 8.9 ml of concentrated HCI dropwise over 5 min. After the addition was complete, the ice bath was removed and the solution was allowed to stir for an additional 30 min. Approximately 40 ml of diethyl ether was added to reaction, resulting in precipitate formation. The resulting precipitate was isolated by filtration and washed with diethyl ether, and afforded a yellow solid (1.1 g, 95 percent), the HCI salt 2,3-dimethyl-2H-indazol-6-amine. |
95% | With hydrogenchloride; tin(ll) chloride In diethylene glycol dimethyl ether; water at 0℃; for 0.583333 h; | To a stirred solution of 2,3-dimethyl-6-nitro-2/-/-indazole (1.13 g) in 2- methoxyethyl ether (12 ml), at 0 0C, was added a solution of 4.48 g of tin(ll) chloride in 8.9 ml of concentrated HCI dropwise over 5 min. After the addition was complete, the ice bath was removed and the solution was allowed to stir for an additional 30 min. Approximately 40 ml of diethyl ether was added to reaction, resulting in precipitate formation. The resulting precipitate was isolated by filtration and washed with diethyl ether, and afforded a yellow solid (1.1 g, 95 percent), the HCI salt 2,3-dimethyl-2H-indazol-6- amine. 1H NMR (300 MHz, DMSOd6) δ 7.77 (d, J = 8.9 Hz, 1 H), 7.18 (s, 1 H), 7.88 (m, 1 H), 4.04 (s, 3H), 2.61 (s, 3H). MS (ES+, m/z) 162 (M+H). |
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