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CAS No. : | 103030-10-0 | MDL No. : | MFCD00612499 |
Formula : | C10H7NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BKMLLFWFPNUDNF-UHFFFAOYSA-N |
M.W : | 205.17 | Pubchem ID : | 1946733 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 53.44 |
TPSA : | 72.47 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) : | -7.15 cm/s |
Log Po/w (iLOGP) : | 1.26 |
Log Po/w (XLOGP3) : | 0.57 |
Log Po/w (WLOGP) : | 0.04 |
Log Po/w (MLOGP) : | 0.11 |
Log Po/w (SILICOS-IT) : | 1.37 |
Consensus Log Po/w : | 0.67 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.64 |
Solubility : | 4.75 mg/ml ; 0.0232 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.66 |
Solubility : | 4.44 mg/ml ; 0.0216 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.86 |
Solubility : | 0.283 mg/ml ; 0.00138 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.89 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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 |
---|---|---|
88% | Stage #1: With sodium hydroxide; dihydrogen peroxide In water at 20℃; for 0.25 h; |
Step 1: 2-amino-3-(methoxycarbonyl)benzoic acidTo a solution (0.4 M) of 2,3-dioxoindoline-7-carboxylic acid (1 eq.) in MeOH, HCl gas was bubbled and the reaction mixture was stirred at 800C for 2 h. After evaporation of the solvent, the resulting residue was diluted with CHCI3, washed with aqueous NaHC?3 (saturated solution), brine and dried. Evaporation of the solvent afforded a crude (MS (ES+) m/z 206 (M+H)+) that was dissolved in H2O2 (10percent). To the resulting solution (0.2 M) was added an equal volume of aqueous NaOH (2.5percent solution) and the reaction mixture was stirred at RT for 15 min. The reaction mixture was acidified with cone. HCl and the resulting precipitate was filtered off and washed with water to afford (88percent) the title compound as white powder. 1H NMR (400 MHz, DMSO-ds, 300K) ? 3.82 (s, 3H), 6.60 (t, IH, J 7.4), 8.04 (m, 3H), 12.94 (bs, IH); MS (ES+) m/z 196 (M+H)+. |
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