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CAS No. : | 3971-29-7 | MDL No. : | MFCD19300921 |
Formula : | C8H16O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 144.21 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 40.78 |
TPSA : | 40.46 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) : | -6.51 cm/s |
Log Po/w (iLOGP) : | 1.81 |
Log Po/w (XLOGP3) : | 0.94 |
Log Po/w (WLOGP) : | 0.78 |
Log Po/w (MLOGP) : | 0.9 |
Log Po/w (SILICOS-IT) : | 1.21 |
Consensus Log Po/w : | 1.13 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.19 |
Solubility : | 9.22 mg/ml ; 0.0639 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.38 |
Solubility : | 6.06 mg/ml ; 0.042 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.72 |
Solubility : | 27.4 mg/ml ; 0.19 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.58 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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% | Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 60℃; Stage #2: With water In tetrahydrofuran |
A solution of hexahydrophthalic anhydride (mixture of isomers, 5.00 g, 32.0 mmol) in anhydrous tetrahydrofuran (30 mL) was added dropwise to a 0 °C cooled suspension of lithium aluminium hydride (4.21 g, 110 mol) in anhydrous tetrahydrofuran (200 mL). The reaction mixture was heated to 60 °C for 2 h. The reaction mixture was cooled to 0 °C, and crushed ice was carefully added to neutralize the excess of lithium aluminium hydride. The precipitate was filtered, and the mixture was extracted with ethyl acetate. The combined organic layers were washed with brine, dried and evaporated. The crude residue was triturated in diethyl ether to give 54. Yield 75percent. 1H NMR (400 MHz, CDCl3): δ 1.36-1.55 (m, 8H), 1.91-1.96 (m, 2H), 2.76 (br s, 2H, disappeared on treatment with D2O), 3.58 (dd, J = 11.0 and 4.1 Hz, 2H), 3.77 ppm (dd, J = 11.0 and 8.2 Hz, 2H). MS (ESI): m/z: 145 [M + H]+, 167 [M + Na]+. IR: ν 3389 cm-1. Anal. Calcd. for C8H16O2: C, 66.63percent; H, 11.18percent. Found: C, 66.57percent; H, 11.16percent. |
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