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CAS No. : | 100510-65-4 | MDL No. : | MFCD11053509 |
Formula : | C10H12N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IWARVYFPBLDOAK-UHFFFAOYSA-N |
M.W : | 176.22 | Pubchem ID : | 13589229 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 55.64 |
TPSA : | 55.12 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) : | -6.65 cm/s |
Log Po/w (iLOGP) : | 1.48 |
Log Po/w (XLOGP3) : | 1.02 |
Log Po/w (WLOGP) : | 0.93 |
Log Po/w (MLOGP) : | 1.14 |
Log Po/w (SILICOS-IT) : | 1.59 |
Consensus Log Po/w : | 1.23 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.92 |
Solubility : | 2.13 mg/ml ; 0.0121 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.77 |
Solubility : | 3.01 mg/ml ; 0.0171 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.29 |
Solubility : | 0.0904 mg/ml ; 0.000513 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.72 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
427 mg | With palladium 10% on activated carbon; hydrogen In ethyl acetate at 70℃; for 48 h; | a) 6-Amino-3,3-dimethylindolin-2-one Palladium on activated carbon (10percent, 129 mg, 121 μιηο) was added to a solution of 3,3- dimethyl-6-nitroindolin-2-one (J.-P. Hoick et al., 1987, US4666923 Al; 500 mg, 2.42 mmol) in ethyl acetate (100 ml). The mixture was stirred at 70°C under an hydrogen atmosphere (balloon) for 48 hours. The catalyst was filtered off, washed with ethyl acetate and the solvent was evaporated. The title compound was obtained as orange powder (427 mg). 1H NMR (DMSO-D6, 400 MHz): (ppm) = 10.75 (s, 1H), 7.92-7.89 (m, 1H), 7.62-7.58 (m, 2H), 1.30 (s, 6H). |
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