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CAS No. : | 1279865-95-0 | MDL No. : | N/A |
Formula : | C9H9N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JBNDPDJGDUNATA-UHFFFAOYSA-N |
M.W : | 191.19 g/mol | Pubchem ID : | 69030593 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 51.78 |
TPSA : | 81.0 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.71 cm/s |
Log Po/w (iLOGP) : | 0.12 |
Log Po/w (XLOGP3) : | 1.06 |
Log Po/w (WLOGP) : | 0.94 |
Log Po/w (MLOGP) : | 1.15 |
Log Po/w (SILICOS-IT) : | 1.11 |
Consensus Log Po/w : | 0.88 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.04 |
Solubility : | 1.76 mg/ml ; 0.00919 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.35 |
Solubility : | 0.85 mg/ml ; 0.00444 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.63 |
Solubility : | 0.447 mg/ml ; 0.00234 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.68 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
59.7% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; triethylamine at 80℃; for 16h; | 2 Step 2. Into a 100-mL pressure tank reactor, was placed 6-bromo-1H-indazol-3-amine (6.50 g, 30.65 mmol, 1.00 equiv), CH3OH (65 mL), Pd(dppf)Cl2(2.24 g, 3.07 mmol, 0.10 equiv), triethylamine (9.31 g, 91.959 mmol, 3.00 equiv), CO(10 atm) . The resulting solution was stirred for 16 hr at 80 °C in an oil bath. The resulting mixture was concentrated. The resulting solution was diluted with 100 mL of H2O. The resulting solution was extracted with 3x60 mL of ethyl acetate and the organic layers combined. The resulting mixture was washed with 2x60 mL of brine. The mixture was dried over anhydrous sodium sulfate and concentrated. The residue was applied onto a silica gel column with ethyl acetate/petroleum ether (1:1). This resulted in 3.5 g (59.7%) of methyl 3-amino-1H-indazole-6-carboxylate as a brown solid. LCMS: [M+H]+=192. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: triethylamine; dmap / dichloromethane / 16 h / 20 °C 2: sodium hydroxide; methanol; water / 12 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
41.9% | With dmap; triethylamine In dichloromethane at 20℃; for 16h; | 3 Step 3. Into a 250-mL 3-necked round-bottom flask, was placed methyl 3-amino-1H- indazole-6-carboxylate (3.50 g, 18.31 mmol, 1.00 equiv), DCM (70.0 mL), Boc2O (11.99 g, 54.94 mmol, 3.00 equiv), triethylamine (7.41 g, 73.226 mmol, 4 equiv), DMAP (0.22 g, 1.831 mmol, 0.1 equiv). The resulting solution was stirred for 16 hr at room temperature. The resulting mixture was concentrated under vacuum. The resulting solution was diluted with 60 mL of H2O. The resulting solution was extracted with 3x60 mL of ethyl acetate and the organic layers combined. The resulting mixture was washed with 2x60 mL of brine. The mixture was dried over anhydrous sodium sulfate and concentrated under vacuum. The residue was applied onto a silica gel column with ethyl acetate/petroleum ether (1:3). This resulted in 3 g (41.9%) of 1-tert- butyl 6-methyl 3-[(tert-butoxycarbonyl)amino]indazole-1,6-dicarboxylate as a brown solid. LCMS: [M+H]+=492. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: hydrazine hydrate / <i>tert</i>-butyl alcohol / 12 h / 110 °C / Inert atmosphere 2: triethylamine; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 16 h / 80 °C / 7600.51 Torr |
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