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CAS No. : | 1071433-01-6 | MDL No. : | MFCD11109407 |
Formula : | C10H10N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DPDPLMPLBWKMSG-UHFFFAOYSA-N |
M.W : | 190.20 | Pubchem ID : | 37818688 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.27 |
TPSA : | 44.12 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) : | -6.2 cm/s |
Log Po/w (iLOGP) : | 2.05 |
Log Po/w (XLOGP3) : | 1.78 |
Log Po/w (WLOGP) : | 1.36 |
Log Po/w (MLOGP) : | 1.34 |
Log Po/w (SILICOS-IT) : | 1.26 |
Consensus Log Po/w : | 1.56 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.48 |
Solubility : | 0.624 mg/ml ; 0.00328 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.32 |
Solubility : | 0.9 mg/ml ; 0.00473 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.55 |
Solubility : | 0.534 mg/ml ; 0.00281 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.59 |
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 |
---|---|---|
130 mg | Stage #1: With sodium hydride In mineral oil at 20℃; for 0.5 h; Cooling with ice |
S[00478] To an ice-cooled solution of methyl lH-indazole-6-carboxylate (566 mg, 3.21 mmol) was added NaH (154 mg, 3.85 mmol), the mixture was then stirred at room temperature for 30min. Methyl iodide (547 mg, 3.85 mmol) was added drop wise, and the reaction mixture was stirred overnight. Cooled to 0 °C, added water and extracted with ethyl acetate. The organic phase was concentrated and purified by gel chromatograph to provide 130 mg of methyl 1 -methyl- lH-indazole-6-carboxyl ate and 230 mg of methyl 2 -methyl -2H-indazole-6- carboxylate, 59percent.1H NMR for methyl 1 -methyl- lH-indazole-6-carboxylate: 1H NMR (400 MHz, CDC13): δ 3.97 (3H, s), 4.14 (3H, s), 7.74-7.82 (2H, m), 8.02 (1H, s), 8.17 (1H, d, J = 0.8 Hz). 1H NMR for methyl 2-methyl-2H-indazole-6-carboxylate: 1H NMR (400 MHz, CDC13): δ 3.94 (3H, s), 4.25 (3H, s), 7.65-7.72 (2H, m), 7.92 (1H, s), 8.47 (1H, d, J= 1.2 Hz). [M+H] Calc'd for C 10H10N2O2, 191; Found, 191. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
44% | With sodium hexamethyldisilazane In tetrahydrofuranHeating / reflux | Methyl 1H-indazole-6-carboxylate was prepared according to the procedure disclosed in J. Med. Chem. 2000, 43 (1 ), 41-58 (example 12b, page 49). Alkylation under standard conditions (sodium hexamethyldisilazide, THF, iodomethane, reflux) provided methyl 2-methyl-2H-indazole-6-carboxylate (44percent). Saponification under standard conditions (1 N NaOH) afforded the title product (53percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
130 mg | Stage #1: With sodium hydride In mineral oil at 20℃; for 0.5 h; Cooling with ice |
S[00478] To an ice-cooled solution of methyl lH-indazole-6-carboxylate (566 mg, 3.21 mmol) was added NaH (154 mg, 3.85 mmol), the mixture was then stirred at room temperature for 30min. Methyl iodide (547 mg, 3.85 mmol) was added drop wise, and the reaction mixture was stirred overnight. Cooled to 0 °C, added water and extracted with ethyl acetate. The organic phase was concentrated and purified by gel chromatograph to provide 130 mg of methyl 1 -methyl- lH-indazole-6-carboxyl ate and 230 mg of methyl 2 -methyl -2H-indazole-6- carboxylate, 59percent.1H NMR for methyl 1 -methyl- lH-indazole-6-carboxylate: 1H NMR (400 MHz, CDC13): δ 3.97 (3H, s), 4.14 (3H, s), 7.74-7.82 (2H, m), 8.02 (1H, s), 8.17 (1H, d, J = 0.8 Hz). 1H NMR for methyl 2-methyl-2H-indazole-6-carboxylate: 1H NMR (400 MHz, CDC13): δ 3.94 (3H, s), 4.25 (3H, s), 7.65-7.72 (2H, m), 7.92 (1H, s), 8.47 (1H, d, J= 1.2 Hz). [M+H] Calc'd for C 10H10N2O2, 191; Found, 191. |
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