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. : | 958458-89-4 | MDL No. : | MFCD13194483 |
Formula : | C6H3BrFI | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AEBOPKUWEXVTNN-UHFFFAOYSA-N |
M.W : | 300.89 | Pubchem ID : | 19050503 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 46.82 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.75 cm/s |
Log Po/w (iLOGP) : | 2.32 |
Log Po/w (XLOGP3) : | 3.36 |
Log Po/w (WLOGP) : | 3.61 |
Log Po/w (MLOGP) : | 4.37 |
Log Po/w (SILICOS-IT) : | 3.93 |
Consensus Log Po/w : | 3.52 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.32 |
Solubility : | 0.0145 mg/ml ; 0.0000483 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.04 |
Solubility : | 0.276 mg/ml ; 0.000916 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.47 |
Solubility : | 0.0103 mg/ml ; 0.0000341 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.32 |
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 potassium <i>tert</i>-butylate In N,N-dimethyl-formamide at 120℃; for 8h; | 6 Synthesis intermediate (Au-054-a): Put 1-bromo-2-fluoro-3-iodobenzene (33.62g, 1.1eq), 1-bromocarbazole (25g, 1eq), and potassium tert-butoxide (57g, 5eq) into a single-neck bottle, and add 250mL of DMF , React at 120°C for 8 hours.After the reaction solution was evaporated to dryness in a vacuum, it was washed with dichloromethane, and then the solid that could not be completely dissolved was filtered out.The filtrate was spin-dried, and the silica gel column was used for separation and purification to obtain a white solid intermediate (Au-054-a) with a yield of 95%. |
[ 811842-30-5 ]
2-Bromo-1-fluoro-4-iodobenzene
Similarity: 0.90
[ 450412-29-0 ]
1-Bromo-3-fluoro-2-iodobenzene
Similarity: 0.84
[ 175278-11-2 ]
1-Bromo-3,5-difluoro-2-iodobenzene
Similarity: 0.81
[ 160976-02-3 ]
5-Bromo-1,3-difluoro-2-iodobenzene
Similarity: 0.81
[ 202865-72-3 ]
1-Bromo-4-fluoro-2-iodobenzene
Similarity: 0.78
[ 811842-30-5 ]
2-Bromo-1-fluoro-4-iodobenzene
Similarity: 0.90
[ 450412-29-0 ]
1-Bromo-3-fluoro-2-iodobenzene
Similarity: 0.84
[ 175278-11-2 ]
1-Bromo-3,5-difluoro-2-iodobenzene
Similarity: 0.81
[ 160976-02-3 ]
5-Bromo-1,3-difluoro-2-iodobenzene
Similarity: 0.81
[ 202865-72-3 ]
1-Bromo-4-fluoro-2-iodobenzene
Similarity: 0.78
[ 811842-30-5 ]
2-Bromo-1-fluoro-4-iodobenzene
Similarity: 0.90
[ 450412-29-0 ]
1-Bromo-3-fluoro-2-iodobenzene
Similarity: 0.84
[ 175278-11-2 ]
1-Bromo-3,5-difluoro-2-iodobenzene
Similarity: 0.81
[ 160976-02-3 ]
5-Bromo-1,3-difluoro-2-iodobenzene
Similarity: 0.81
[ 202865-72-3 ]
1-Bromo-4-fluoro-2-iodobenzene
Similarity: 0.78