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) ]} | {[ 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. : | 90767-01-4 | MDL No. : | MFCD23703106 |
Formula : | C10H7BrN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HDIRDIWTOYQFJI-UHFFFAOYSA-N |
M.W : | 267.08 g/mol | Pubchem ID : | 19027050 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 64.87 |
TPSA : | 71.84 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.4 cm/s |
Log Po/w (iLOGP) : | 1.8 |
Log Po/w (XLOGP3) : | 3.56 |
Log Po/w (WLOGP) : | 3.1 |
Log Po/w (MLOGP) : | 2.06 |
Log Po/w (SILICOS-IT) : | 0.69 |
Consensus Log Po/w : | 2.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.17 |
Solubility : | 0.0182 mg/ml ; 0.0000682 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.75 |
Solubility : | 0.00471 mg/ml ; 0.0000176 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.95 |
Solubility : | 0.0301 mg/ml ; 0.000113 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.44 |
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 |
---|---|---|
93% | With sulfuric acid In ethanol at 20℃; for 4 h; | A solution of 1-(acethylamino)-4-bromo-2-nitronaphthalene (535 mg, 1.73 mmol) in 50 percent H2SO4 (10 ml) and EtOH (10 ml) was stirredat ambient temperature for 4hrs. The suspension was washed with diethyl ether. The product(93 percent, orange solid) was filtered and dried in vacuo. 1H – NMR (400 MHz, CDCl3) δ 8.47 (s,1H), 8.23 (d, J = 8.4 Hz, 1H), 7.99 (d, J = 8.4 Hz, 1H), 7.78 (dd, J = 8.2, 7.2 Hz, 1H), 7.65(dd, J = 8.1, 7.3 Hz, 1H), 7.37 (bs, 2H) |
[ 40371-63-9 ]
5-Bromo-4-methyl-2-nitroaniline
Similarity: 0.90
[ 77811-44-0 ]
4-Bromo-2-methyl-6-nitroaniline
Similarity: 0.90
[ 290353-57-0 ]
1-Bromo-2-methyl-3,4-dinitrobenzene
Similarity: 0.85
[ 6242-98-4 ]
4-Bromo-4'-nitro-1,1'-biphenyl
Similarity: 0.85
[ 40371-63-9 ]
5-Bromo-4-methyl-2-nitroaniline
Similarity: 0.90
[ 77811-44-0 ]
4-Bromo-2-methyl-6-nitroaniline
Similarity: 0.90
[ 290353-57-0 ]
1-Bromo-2-methyl-3,4-dinitrobenzene
Similarity: 0.85
[ 6242-98-4 ]
4-Bromo-4'-nitro-1,1'-biphenyl
Similarity: 0.85
[ 40371-63-9 ]
5-Bromo-4-methyl-2-nitroaniline
Similarity: 0.90
[ 77811-44-0 ]
4-Bromo-2-methyl-6-nitroaniline
Similarity: 0.90
[ 102170-56-9 ]
2-Bromo-6-methyl-4-nitroaniline
Similarity: 0.79
[ 1000342-34-6 ]
3-Bromo-2-methyl-5-nitroaniline
Similarity: 0.77
[ 40371-63-9 ]
5-Bromo-4-methyl-2-nitroaniline
Similarity: 0.90
[ 77811-44-0 ]
4-Bromo-2-methyl-6-nitroaniline
Similarity: 0.90
[ 290353-57-0 ]
1-Bromo-2-methyl-3,4-dinitrobenzene
Similarity: 0.85
[ 6242-98-4 ]
4-Bromo-4'-nitro-1,1'-biphenyl
Similarity: 0.85