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. : | 530-75-6 | MDL No. : | MFCD00143537 |
Formula : | C16H12O6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DDSFKIFGAPZBSR-UHFFFAOYSA-N |
M.W : | 300.26 | Pubchem ID : | 10745 |
Synonyms : |
|
Chemical Name : | 2-((2-Acetoxybenzoyl)oxy)benzoic acid |
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.06 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 76.3 |
TPSA : | 89.9 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.42 cm/s |
Log Po/w (iLOGP) : | 2.07 |
Log Po/w (XLOGP3) : | 2.41 |
Log Po/w (WLOGP) : | 2.53 |
Log Po/w (MLOGP) : | 2.82 |
Log Po/w (SILICOS-IT) : | 2.3 |
Consensus Log Po/w : | 2.42 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.23 |
Solubility : | 0.178 mg/ml ; 0.000592 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.94 |
Solubility : | 0.0345 mg/ml ; 0.000115 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.04 |
Solubility : | 0.0272 mg/ml ; 0.0000906 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.2 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
5.5 g | at 20℃; | To a solution of salsalicylic acid (salsalate) (5.0 g, 19.37 mmol) in acetic anhydride (15.0 mL, 147.0 mmol) was added 3 drops of conc. H2SO4 and the mixture was stirred at RT for 16-20 h. The mixture was diluted with ice cold water (50 mL) and precipitated solid was filtered, washed with water (2×10 mL), hexanes (20 mL) and dried to afford 2- [2-(acetyloxy)benzoyl]oxy}benzoic acid, 11 (5.5 g, mmol) as white solid. Rf: 0.3 (50percent EtOAc/hexanes). |
5.5 g | at 20℃; | To a solution of salsalicylic acid (salsalate) (5.0 g, 19.37 mmol) in acetic anhydride (15.0 mL, 147.0 mmol) was added 3 drops of cone. H2S04 and the mixture was stirred at RT for 16-20 h. The mixture was diluted with ice cold water (50 mL) and precipitated solid was filtered, washed with water ( 2 x 10 mL), hexanes (20 mL) and dried to afford 2-[2- (acetyloxy)benzoyl]oxy}benzoic acid, 11 (5.5 g, mmol) as white solid. Rf: 0.3 (50percent EtOAc/hexanes). |
[ 6520-83-8 ]
Ethyl 2-methoxy-6-methylbenzoate
Similarity: 0.96
[ 16094-44-3 ]
5-(Benzyloxy)-2-hydroxybenzoic acid
Similarity: 0.94
[ 351335-29-0 ]
Methyl 4-((2-formylphenoxy)methyl)benzoate
Similarity: 0.94
[ 14963-96-3 ]
4-Methoxyisobenzofuran-1,3-dione
Similarity: 0.96
[ 6520-83-8 ]
Ethyl 2-methoxy-6-methylbenzoate
Similarity: 0.96
[ 351335-29-0 ]
Methyl 4-((2-formylphenoxy)methyl)benzoate
Similarity: 0.94
[ 67127-91-7 ]
2,5-Bis(benzyloxy)benzoic acid
Similarity: 0.94
[ 16094-44-3 ]
5-(Benzyloxy)-2-hydroxybenzoic acid
Similarity: 0.94