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. : | 105603-49-4 | MDL No. : | MFCD01412199 |
Formula : | C8H7BrO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DADZQRYTHXRMPM-UHFFFAOYSA-N |
M.W : | 247.04 | Pubchem ID : | 53429428 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 49.47 |
TPSA : | 66.76 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.06 cm/s |
Log Po/w (iLOGP) : | 2.24 |
Log Po/w (XLOGP3) : | 2.46 |
Log Po/w (WLOGP) : | 1.65 |
Log Po/w (MLOGP) : | 1.48 |
Log Po/w (SILICOS-IT) : | 1.43 |
Consensus Log Po/w : | 1.85 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.13 |
Solubility : | 0.183 mg/ml ; 0.00074 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.51 |
Solubility : | 0.0771 mg/ml ; 0.000312 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.18 |
Solubility : | 1.62 mg/ml ; 0.00658 mol/l |
Class : | Soluble |
PAINS : | 1.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.88 |
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 |
---|---|---|
78% | Stage #1: at 20℃; for 0.5 h; Stage #2: at 20℃; for 9 h; Heating / reflux |
A mixture of thionyl chloride (0.35 mL, 4.8 mmol) and methanol (5.4 mL) was stirred at room temperature for 30 min then treated with part B compound (600 mg, 2.57 mmol). The reaction mixture was stirred at room temperature for 2.0 hr. refluxed for 7.0 hr, cooled and concentrated to a brown solid. Purification by column chromatography (2.5.x.25 cm column, 1:4 EtOAc/hexane, then 1:1 EtOAc) gave the title compound (500 mg, 78percent). |
12.5 g | at 0℃; Reflux; Inert atmosphere | SOCl2(13.1 mL, 180.9 mmol) was added dropwise into a solution of the compound (17-1) (14.1 g, 60.3 mmol) in 27 MeOH (200 mL) at 0°C in a nitrogen atmosphere. A resulting mixture was stirred at reflux overnight. After a reaction was completed, a volatile solvent was evaporated under reduced pressure. A resulting residue was purified by means of a silica gel column chromatography, so as to obtain the 106 title compound (17-2) (12.5 g, 50.6 mmol, 84percent). (0144) 1H NMR (400 MHz, CDCl3); δ 10.85 (s, 1H), 7.51 (s, 1H), 7.23 (s, 1H), 5.69 (s, 1H), 3.96 (s, 3H) |
[ 72517-23-8 ]
5-Bromo-2,3-dimethoxybenzoic acid
Similarity: 0.93
[ 22717-56-2 ]
Methyl 4-bromo-2-hydroxybenzoate
Similarity: 0.93
[ 1312609-83-8 ]
Ethyl 4-bromo-2,3-dihydroxybenzoate
Similarity: 0.92
[ 39503-58-7 ]
Methyl 5-bromo-2-methoxy-4-methylbenzoate
Similarity: 0.92
[ 90326-61-7 ]
5-Bromo-2-methoxy-4-methylbenzoic acid
Similarity: 0.90
[ 72517-23-8 ]
5-Bromo-2,3-dimethoxybenzoic acid
Similarity: 0.93
[ 22717-56-2 ]
Methyl 4-bromo-2-hydroxybenzoate
Similarity: 0.93
[ 1312609-83-8 ]
Ethyl 4-bromo-2,3-dihydroxybenzoate
Similarity: 0.92
[ 39503-58-7 ]
Methyl 5-bromo-2-methoxy-4-methylbenzoate
Similarity: 0.92
[ 90326-61-7 ]
5-Bromo-2-methoxy-4-methylbenzoic acid
Similarity: 0.90
[ 22717-56-2 ]
Methyl 4-bromo-2-hydroxybenzoate
Similarity: 0.93
[ 1312609-83-8 ]
Ethyl 4-bromo-2,3-dihydroxybenzoate
Similarity: 0.92
[ 39503-58-7 ]
Methyl 5-bromo-2-methoxy-4-methylbenzoate
Similarity: 0.92
[ 28165-45-9 ]
Methyl 3-bromo-2-hydroxybenzoate
Similarity: 0.90
[ 39503-52-1 ]
Methyl 5-bromo-2-hydroxy-4-methoxybenzoate
Similarity: 0.87