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CAS No. : | 7746-27-2 | MDL No. : | MFCD08272244 |
Formula : | C8H7BrN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PUVRYFUBGFMXMW-UHFFFAOYSA-N |
M.W : | 211.06 | Pubchem ID : | 21336465 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.76 |
TPSA : | 28.68 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) : | -5.71 cm/s |
Log Po/w (iLOGP) : | 1.56 |
Log Po/w (XLOGP3) : | 2.64 |
Log Po/w (WLOGP) : | 2.63 |
Log Po/w (MLOGP) : | 2.19 |
Log Po/w (SILICOS-IT) : | 3.15 |
Consensus Log Po/w : | 2.44 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.42 |
Solubility : | 0.0808 mg/ml ; 0.000383 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.89 |
Solubility : | 0.27 mg/ml ; 0.00128 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.16 |
Solubility : | 0.0147 mg/ml ; 0.0000697 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.52 |
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 |
---|---|---|
72% | With hydrazine hydrate In ethylene glycol at 165℃; for 12 h; | Intermediate 95 6-bromo-3-methyl-1H-indazole To a solution of intermediate 94 (3.7 g, 17.04 mmoles) in 1,2-ethanediol (25 ml), hydrazine hydrate (1.65 ml, 34.09 mmoles) was added at room temperature and heated to 165° C. After 12 h, the reaction mixture cooled to room temperature, quenched with water and solid precipitated was filtered and dried under vacuum to afford the title compound as colourless solid (2.5 g, 72percent yield). 1H-NMR (δ ppm, DMSO-d6, 400 MHz): δ 12.74 (s, 1H), 7.67 (d, J=5.8 Hz, 1H), 7.65 (s, 1H), 7.19 (dd, J=8.6, 1.4 Hz, 1H), 2.46 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | at 165℃; for 6 h; | 1 -(4-Bromo-2-fluorophenyl)ethanone hydrazone (420 mg, 1.817 mmol) was dissolved in ethylene glycol (5 mL) and was heated at 165 °C for 6 h after which time the cooled reaction mixture was poured into water (15 mL). The aqueous mixture was neutralized using a small amount of saturated aqueous sodium bicarbonate to afford a pale yellow precipitate. The solid was filtered, was washed with water and was dried to afford 6-bromo-3 -methyl- lH-indazole (330 mg, 86percent yield) as a pale yellow solid. XH NMR (400 MHz, CDC13): δ 9.94 (br s, 1H), 7.60 (s, 1H), 7.53 (d, 1H), 7.23 (d, 1H), 2.62 (s, 3H). |
78% | at 165℃; for 6 h; | The hydrazone (3.69 g, 16 mmol) was then treated with ethylene glycol (25 mL) and heated at 165° C. for 6 h after which time the cooled reaction mixture was poured onto water (100 mL). The aqueous mixture was neutralized, with rapid stirring, using a small amount of an aqueous saturated solution of NaHCO3 to afford a pale yellow precipitate. The solids were filtered, washed with water, and air dried to afford cyclized indazole product (2.62 g, 78percent). |
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