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CAS No. : | 96606-95-0 | MDL No. : | MFCD00040789 |
Formula : | C9H9IO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | POJTZKMVSQVKNR-UHFFFAOYSA-N |
M.W : | 276.07 | Pubchem ID : | 2736667 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 55.51 |
TPSA : | 37.3 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) : | -6.33 cm/s |
Log Po/w (iLOGP) : | 1.72 |
Log Po/w (XLOGP3) : | 2.33 |
Log Po/w (WLOGP) : | 2.31 |
Log Po/w (MLOGP) : | 2.84 |
Log Po/w (SILICOS-IT) : | 2.85 |
Consensus Log Po/w : | 2.41 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.19 |
Solubility : | 0.178 mg/ml ; 0.000643 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.75 |
Solubility : | 0.488 mg/ml ; 0.00177 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.53 |
Solubility : | 0.0817 mg/ml ; 0.000296 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.53 |
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 |
---|---|---|
32% | Heating / reflux | Concentrated HC1 (2.3 mL) and water (0.3 mL) was added to 2- (2-iodo-benzyl)- malonic acid diethyl ester (1.4 g, 3.6 mmol) and the mixture was refluxed overnight. Starting material could still be seen on TLC. More concentrated HC1 (2 mL) was added and the mixture was refluxed overnight. Water (20 mL) and ether (50 mL) was added to the mixture. The two phases was separated. The organic phase was extracted with an ammonium hydroxide solution (5N, 30 ML). The basic water phase was added slowly to ice-cold conc. HC1. The white precipitate was filtered and washed with ice- cold water and the solvent was removed IN VACUO. Yield: 0.32 g, 32percent. |
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