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CAS No. : | 938061-94-0 | MDL No. : | MFCD13176947 |
Formula : | C8H7BrN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DIGXMSCAORNNLD-UHFFFAOYSA-N |
M.W : | 227.06 | Pubchem ID : | 59831776 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.29 |
TPSA : | 37.91 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) : | -5.87 cm/s |
Log Po/w (iLOGP) : | 1.57 |
Log Po/w (XLOGP3) : | 2.55 |
Log Po/w (WLOGP) : | 2.33 |
Log Po/w (MLOGP) : | 2.26 |
Log Po/w (SILICOS-IT) : | 2.66 |
Consensus Log Po/w : | 2.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.34 |
Solubility : | 0.103 mg/ml ; 0.000454 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.99 |
Solubility : | 0.231 mg/ml ; 0.00102 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.9 |
Solubility : | 0.0287 mg/ml ; 0.000126 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.04 |
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: |
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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 |
---|---|---|
98% | With lithium hydroxide; water In tetrahydrofuran at 20℃; for 17 h; Heating / reflux | Synthesis of 4-Bromo-3-methoxy-1-H-indazole (CLXXXVI) To a stirring solution of 4-Bromo-3-methoxy-indazole-1-carboxylic acid ethyl ester CLXXXV (1.27 g, 4.14 mmol) in THF (28 ml) and H2O (9 ml) was added LiOH (397 mg, 16.6 mmol). The reaction mixture was stirred at reflux for 2 hours then at room temperature for 15 hours. The mixture was concentrated. The residue was diluted with EtOAc (50 ml), washed with HCl (1M) and brine, dried over MgSO4, filtered and concentrated affording 4-Bromo-3-methoxy-1-H-indazole CLXXXVI as an off-white solid (98percent yield), which was used without further purification in the next step. |
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