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CAS No. : | 16533-45-2 | MDL No. : | MFCD01365751 |
Formula : | C10H9NO6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SZAOZGFHEAVFMM-UHFFFAOYSA-N |
M.W : | 239.18 | Pubchem ID : | 12018928 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 58.31 |
TPSA : | 109.42 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.74 cm/s |
Log Po/w (iLOGP) : | 0.95 |
Log Po/w (XLOGP3) : | 1.44 |
Log Po/w (WLOGP) : | 1.47 |
Log Po/w (MLOGP) : | 0.85 |
Log Po/w (SILICOS-IT) : | -0.61 |
Consensus Log Po/w : | 0.82 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.16 |
Solubility : | 1.65 mg/ml ; 0.0069 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.34 |
Solubility : | 0.108 mg/ml ; 0.000454 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.64 |
Solubility : | 5.48 mg/ml ; 0.0229 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.42 |
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 |
---|---|---|
74% | With potassium carbonate In ethanol; sulfuric acid | REFERENCE EXAMPLE 66 Ethyl 2-carboxy-3-nitrobenzoate A solution of 3-nitrophthalic acid (35 g) in ethanol (300 ml) containing conc. sulfuric acid (20 ml) was heated for 24 hours under reflux. The solvent was distilled off, and the residue was poured into ice-water (700 ml), which was extracted with ethyl acetate. The organic layer was washed with water, which was extracted with an aqueous solution of potassium carbonate. The aqueous layer was made acidic with hydrochloric acid, followed by extraction with methylene chloride. The organic layer was washed with water and dried. The solvent was distilled off to give a solid product (29 g, 74percent), which was used in the subsequent reaction without purification. 1 H-NMR(90MHz,CDCl3) δ: 1.43(3H,t), 4.47(2H,q), 7.70(1H,t), 8.40(2H,d), 9.87(1H,br s). IR(Nujol)cm-1: 1725, 1535, 1350, 1300, 1270. |
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