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CAS No. : | 84545-00-6 | MDL No. : | MFCD19688558 |
Formula : | C8H12O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FVUHGTQDOMGZOT-UHFFFAOYSA-N |
M.W : | 172.18 | Pubchem ID : | 242320 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.75 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 41.51 |
TPSA : | 63.6 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) : | -7.02 cm/s |
Log Po/w (iLOGP) : | 1.52 |
Log Po/w (XLOGP3) : | 0.46 |
Log Po/w (WLOGP) : | 0.66 |
Log Po/w (MLOGP) : | 0.54 |
Log Po/w (SILICOS-IT) : | 0.51 |
Consensus Log Po/w : | 0.74 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.0 |
Solubility : | 17.2 mg/ml ; 0.1 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.36 |
Solubility : | 7.44 mg/ml ; 0.0432 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.25 |
Solubility : | 96.2 mg/ml ; 0.558 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.51 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
75% | at 20℃; for 1 h; | To a suspension of c/s-1 ,3-cyclopentanedicarboxylic anhydride (3.0 g, 21 mmol) in MeOH (35 ml_) was added sodium methoxide (1 .2 g, 21 mmol) portionwise at room temperature. After 1 hr, the resulting clear solution was evaporated, basified with 1 M NaOH and washed with EtOAc twice. Then, the aq. layer was acidified with 1 N HCI to pH ~ 2 and extracted with CH2CI2 (3 x 25 ml_). The combined organics were dried over Na2S04 and evaporated to give (c/s)-3-(methoxycarbonyl) cyclopentanecarboxylic acid (2.7 g, 75percent) as a clear oil. 1H NMR (400 MHz, CDCI3) δ ppm 3.70 (s, 3 H), 2.76 - 2.94 (m, 2 H), 2.28 (dt, J = 13.3, 8.0 Hz, 1 H), 2.15 (dt, J = 13.3, 9.1 Hz, 1 H), 1 .89 - 2.07 (m, 4 H). m/z (APCI+) for C8H1204 173.2 (M+H)+. |
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