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CAS No. : | 1426421-77-3 | MDL No. : | MFCD28133666 |
Formula : | C8H5Cl2IN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SSOBYQWQXNKZMB-UHFFFAOYSA-N |
M.W : | 326.95 | Pubchem ID : | 71279635 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 63.73 |
TPSA : | 17.82 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.8 cm/s |
Log Po/w (iLOGP) : | 2.46 |
Log Po/w (XLOGP3) : | 3.51 |
Log Po/w (WLOGP) : | 3.48 |
Log Po/w (MLOGP) : | 3.72 |
Log Po/w (SILICOS-IT) : | 3.63 |
Consensus Log Po/w : | 3.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.59 |
Solubility : | 0.00839 mg/ml ; 0.0000257 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.57 |
Solubility : | 0.0885 mg/ml ; 0.000271 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.63 |
Solubility : | 0.00766 mg/ml ; 0.0000234 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.15 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | 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 |
---|---|---|
68% | Stage #1: 5,6-dichloro-3-iodo-1H-indazole With potassium <i>tert</i>-butylate In tetrahydrofuran at 0℃; for 0.5h; Stage #2: methyl iodide In tetrahydrofuran at 0 - 20℃; | 67.4 Step 45 ,6-Dichloro-3 -iodo- 1 -methyl- 1 H-indazole Step 45 ,6-Dichloro-3 -iodo- 1 -methyl- 1 H-indazoleTo a solution of 5, 6-dichloro-3 -iodo- 1 H-indazole (820 mg, 2.62 mmol) in THF (8 ml) at 0°C was added KOt-Bu (412 mg, 3.67 mmol). The reaction mixture was stirred at 0°C for 30 min then added iodomethane (0.23 ml, 3.67 mmol). Stirred at 0°C for 30 min then warmed to room temperature and stirred for 1.5 hr. The reaction was quenched with water and extracted with EtOAc (2x). The combined organics were dried over MgS04 and concentrated. The crude residue was absorbed on silica gel and purified by chromatography with 20%> to 30%>EtOAc/hexanes to afford 585 mg (68%) of 5,6-dichloro-3-iodo-l-methyl-lH-indazole as a light yellow solid. 1H NMR (CDC13, 400 MHz): ? (ppm) 7.61 (s, 1H), 7.56 (s, 1H), 4.09 (s, 3H). The minor 5, 6-dichloro-3-iodo-2 -methyl- 1 H-indazole regioisomer was also observed but not isolated. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 5,6-dichloro-3-iodo-1-methyl-1H-indazole With isopropylmagnesium chloride In tetrahydrofuran at -10℃; for 0.25h; Stage #2: tributyltin chloride In tetrahydrofuran at -10 - 20℃; | 67.5 Step 55 ,6 -Dichloro - 1 -methyl-3 -tributylstannanyl- 1 H-indazo le Step 55 ,6 -Dichloro - 1 -methyl-3 -tributylstannanyl- 1 H-indazo leTo a solution of 5, 6-dichloro-3 -iodo- 1 -methyl- 1 H-indazole (150 mg, 0.44 mmol) in THF (3 mL) at -10°C (ice/acetone) was slowly added isopropylmagnesium chloride (2.0 M in THF, 0.26 mL, 0.52 mmol). The bright yellow heterogeneous reaction mixture was stirred at -10°C for 15 min then tributylchlorostannane (0.14 mL, 0.52 mmol) was added dropwise. Stirring was continued at -10°C for 30 min then at room temperature for 1 h. The reaction mixture was quenched with water and extracted with EtOAc (2x). The combined organics were dried over MgS04 and concentrated to afford 5,6-dichloro-l-methyl-3-tributylstannanyl-lH-indazole as a pale yellow oil which was used in the next step without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: acetic anhydride / chloroform / 0 - 20 °C 1.2: Reflux 2.1: iodine; potassium hydroxide / N,N-dimethyl-formamide / 0.75 h / 20 °C 3.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 0.5 h / 0 °C 3.2: 0 - 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: ammonium chloride; iron / tetrahydrofuran; water; methanol / 3 h / 100 °C 2.1: acetic anhydride / chloroform / 0 - 20 °C 2.2: Reflux 3.1: iodine; potassium hydroxide / N,N-dimethyl-formamide / 0.75 h / 20 °C 4.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 0.5 h / 0 °C 4.2: 0 - 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: isopropylmagnesium chloride / tetrahydrofuran / 0.25 h / -10 °C 1.2: -10 - 20 °C 2.1: tetrakis(triphenylphosphine) palladium(0); copper(l) iodide / N,N-dimethyl-formamide / 1.5 h / 90 °C 3.1: trifluoroacetic acid / dichloromethane / 3 h / 20 °C 3.2: 0.5 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: isopropylmagnesium chloride / tetrahydrofuran / 0.25 h / -10 °C 1.2: -10 - 20 °C 2.1: tetrakis(triphenylphosphine) palladium(0); copper(l) iodide / N,N-dimethyl-formamide / 1.5 h / 90 °C |
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