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. : | 13214-70-5 | MDL No. : | MFCD00021589 |
Formula : | C10H6Br2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GTILXPRQNNYDHT-UHFFFAOYSA-N |
M.W : | 285.96 | Pubchem ID : | 123298 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 59.35 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.97 cm/s |
Log Po/w (iLOGP) : | 2.68 |
Log Po/w (XLOGP3) : | 4.33 |
Log Po/w (WLOGP) : | 4.36 |
Log Po/w (MLOGP) : | 4.72 |
Log Po/w (SILICOS-IT) : | 4.32 |
Consensus Log Po/w : | 4.08 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.96 |
Solubility : | 0.00315 mg/ml ; 0.000011 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.04 |
Solubility : | 0.0258 mg/ml ; 0.0000903 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.77 |
Solubility : | 0.000483 mg/ml ; 0.00000169 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.46 |
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 |
---|---|---|
95% | With 1,2,4,5-tetrazine-3,6-dicarboxylic acid dimethyl ester In toluene at 110℃; for 1 h; Sealed tube; Inert atmosphere | General procedure: Benzobarrelene derivatives 12a-r (1.0 mmol) and tetrazine 4b (1.1 mmol) were dissolved in the required solvent (toluene or CHCl3) in a sealed tube and the resulting reaction mixture was heated at the required temperature. The reaction was monitored by TLC or 1H-NMR spectroscopy. The resulting reaction mixture was then cooled to rt and the solvent was removed under reduced pressure. The crude was purified an appropriate method described below. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
3.1 g | With titanium tetrachloride; zinc In tetrahydrofuran for 18 h; Reflux | 8.7 g (132 mmol) of zinc powder and 8.7 ml (79 mmol) of titanium tetrachloride were dissolved in 200 ml of THF, and the mixture was heated under reflux for 18 hours. After the mixture was cooled to room temperature, a solution in which 4 g (13.2 mmol) of Compound 82-1 was dissolved in THF was added thereto, and the result was heated under reflux for 18 hours. After the reaction completed, an HCl solution was introduced thereto, the result was extracted using an organic solvent, and the solution obtained was vacuum distilled. The obtained solid was separated and purified using a column, and 3.1 g (11.0 mmol) of Compound 82-2 was obtained. |
[ 1268954-77-3 ]
1-(4'-Bromo-[1,1'-biphenyl]-3-yl)naphthalene
Similarity: 0.94
[ 50670-49-0 ]
4-Bromo-4'-methyl-1,1'-biphenyl
Similarity: 0.90
[ 96761-85-2 ]
3,3''-Dibromo-5'-(3-bromophenyl)-1,1':3',1''-terphenyl
Similarity: 0.90
[ 24932-48-7 ]
1,2-Dibromo-4,5-dimethylbenzene
Similarity: 0.90
[ 1268954-77-3 ]
1-(4'-Bromo-[1,1'-biphenyl]-3-yl)naphthalene
Similarity: 0.94
[ 50670-49-0 ]
4-Bromo-4'-methyl-1,1'-biphenyl
Similarity: 0.90
[ 96761-85-2 ]
3,3''-Dibromo-5'-(3-bromophenyl)-1,1':3',1''-terphenyl
Similarity: 0.90
[ 24932-48-7 ]
1,2-Dibromo-4,5-dimethylbenzene
Similarity: 0.90