Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 1100212-66-5 | MDL No. : | MFCD27939136 |
Formula : | C8H4BrF3N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KRAPGTPHSWVOAC-UHFFFAOYSA-N |
M.W : | 265.03 | Pubchem ID : | 57546119 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.8 |
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) : | -5.69 cm/s |
Log Po/w (iLOGP) : | 1.58 |
Log Po/w (XLOGP3) : | 3.13 |
Log Po/w (WLOGP) : | 4.5 |
Log Po/w (MLOGP) : | 2.9 |
Log Po/w (SILICOS-IT) : | 3.65 |
Consensus Log Po/w : | 3.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.86 |
Solubility : | 0.0362 mg/ml ; 0.000137 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.4 |
Solubility : | 0.105 mg/ml ; 0.000397 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.65 |
Solubility : | 0.00592 mg/ml ; 0.0000223 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.68 |
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 |
---|---|---|
86% | Stage #1: With hydrogenchloride; sodium nitrite In water at -10℃; Stage #2: With sodium acetate In water |
To a suspension of 2-bromo-6-methyl-4-(trifluoromethyl)aniline (1 1.3 g, 44.5 mmol) in hydrochloric acid (8 M, 40 mL, 320 mmol) at -10° C. was added a solution of sodium nitrite (3.22 g, 46.7 mmol) in water (ca. 10 mL) dropwise. After 10 min, the resulting solution was neutralized by addition of solid sodium acetate. The resulting solution was added to a solution of 2-methyl-2-propanethiol (5.01 mL, 44.5 mmol) in ethanol (100 mL) at 0° C. The resulting mixture was stirred at 0° C. for 30 min. The resulting mixture was poured onto ice and the resulting mixture was extracted into diethyl ether (2.x.). The ethereal was washed with water, then brine, dried over magnesium sulfate, and concentrated. The resulting residue was dissolved in dimethylsulfoxide (25 mL) and transferred to a solution of potassium tert-butoxide (39.9 g, 356 mmol) in dimethylsulfoxide (250 mL) in a cool water bath (ca. 10° C.) via canula. The bath was removed and stirring continued for 30 min. The reaction mixture was poured onto ice/concentrated hydrochloric acid to give a precipitate. After 30 min, the resulting solid was collected by filtration and air dried on the filter overnight to give 10.1 g (86percent) as a tan solid. 1H-NMR (CDCl3, 500 MHz) δ 8.24 (s, 1H), 8.01 (s, 1H), 7.73 (s, 1H), 2.83 (bs, 1H); 13C-NMR (CDCl3, 126 MHz) δ 140.7, 136.3, 125.8 (q, J=2.9 Hz), 124.9 (q, J=33 Hz), 123.8 (q, J=273 Hz), 123.2, 118.4 (q, J=3.8 Hz), 104.1. |
[ 1374258-43-1 ]
5-Bromo-7-(trifluoromethyl)-1H-indazole
Similarity: 0.89
[ 1428234-73-4 ]
4-Bromo-5-(trifluoromethyl)-1H-indazole
Similarity: 0.88
[ 1000342-95-9 ]
4-Bromo-6-(trifluoromethyl)-1H-indazole
Similarity: 0.80
[ 1000341-21-8 ]
3-Bromo-6-(trifluoromethyl)-1H-indazole
Similarity: 0.79
[ 885271-64-7 ]
5-(Trifluoromethyl)-1H-indazole
Similarity: 0.79
[ 1374258-43-1 ]
5-Bromo-7-(trifluoromethyl)-1H-indazole
Similarity: 0.89
[ 1428234-73-4 ]
4-Bromo-5-(trifluoromethyl)-1H-indazole
Similarity: 0.88
[ 1374258-43-1 ]
5-Bromo-7-(trifluoromethyl)-1H-indazole
Similarity: 0.89
[ 1428234-73-4 ]
4-Bromo-5-(trifluoromethyl)-1H-indazole
Similarity: 0.88
[ 1000342-95-9 ]
4-Bromo-6-(trifluoromethyl)-1H-indazole
Similarity: 0.80
[ 1000341-21-8 ]
3-Bromo-6-(trifluoromethyl)-1H-indazole
Similarity: 0.79
[ 885271-64-7 ]
5-(Trifluoromethyl)-1H-indazole
Similarity: 0.79
[ 1374258-43-1 ]
5-Bromo-7-(trifluoromethyl)-1H-indazole
Similarity: 0.89
[ 1428234-73-4 ]
4-Bromo-5-(trifluoromethyl)-1H-indazole
Similarity: 0.88