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CAS No. : | 35212-22-7 | MDL No. : | MFCD00221719 |
Formula : | C18H16O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SFBODOKJTYAUCM-UHFFFAOYSA-N |
M.W : | 280.32 | Pubchem ID : | 3747 |
Synonyms : |
7-Isopropoxyisoflavone;Osteofix;TC 80;Yambolap;FL-113
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 84.03 |
TPSA : | 39.44 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.21 cm/s |
Log Po/w (iLOGP) : | 3.27 |
Log Po/w (XLOGP3) : | 3.95 |
Log Po/w (WLOGP) : | 4.25 |
Log Po/w (MLOGP) : | 2.39 |
Log Po/w (SILICOS-IT) : | 4.59 |
Consensus Log Po/w : | 3.69 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.43 |
Solubility : | 0.0104 mg/ml ; 0.000037 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.48 |
Solubility : | 0.00932 mg/ml ; 0.0000332 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.69 |
Solubility : | 0.0000574 mg/ml ; 0.000000205 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.03 |
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 |
---|---|---|
42% | With potassium carbonate In DMF (N,N-dimethyl-formamide) at 80℃; for 4 h; | To a solution of 2.50 g of analog 1 (10.5 mmol) in 30 ml of DMF was added 1.80 g of anhydrous IL2CO3 (13.0 mmol) and 3.0 ml of 2-bromopropane (32.0 mmol). The mixture was stirred at 80 °C for 4 hours and then poured into ice water. Precipitates were collected by filtration, washed with small portions of water, and dried to give a residue of crude product. The residue was loaded onto a Sephadex LH-20 column (chloroform : methanol, 7: 3) and fractions that contained pure product were pooled, concentrated, and recrystallized from acetone to give 1.05 g of crystalline analog 5, a yield of 42 percent (w/w): mp 110-111 °C. 1H NMR (DMSO-d6) 8 1.33 (-CH3), 1.34 (-CH3), 4.86 (m, 1H, >CH2-), 7.05 (dd, 1H, J= 8. 86, 2.20 Hz, 6-H), 7.16 (d, 1H, J= 2. 50 Hz, 8H), 7.38 (t, 1H, J= 6.78 Hz, 4'-H), 7.44 (t, 2H, J= 7.76, 1.6 Hz, 3', 5'-H), 7.59 (d, 2H, J= 8.09, 1.6 Hz, 2', 6'-H), 8. 02 (d, IH, J= 8. 86 Hz, 5-H), 8. 46 (s, 1H, 2-H). 13C NMR (DMSO-d6) 8 21.5 (-CH3), 21.5 (-CH3), 70.4 (-CH2-O-), 101. 8 (C-8), 115.7 (C-6), 117.3 (C-10), 123.7 (C-3), 127.0 (C-1'), 127.8 (C-5), 128.1 (C-3', 5'), 128.9 (C-2', 6'), 132.0 (C4'), 154.0 (C-2), 157.5 (C-9), 162.0 (C-7), 174.1 (C-4). MS (m/z) 281.4 (M + H) +, 303. 3 (M + Na) +, 319.4 (M + K) +, 279.5 (M-H)-. Anal. (C23H2405) for C, H. Cacld : 77.12, 5.75 ; found: 76.50, 5.69. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96.6% | With potassium carbonate In <i>N</i>-methyl-acetamide; ethanol; water | EXAMPLE 1D Preparation of Ipriflavone (I) 7-Hydroxyisoflavone (35 kg), dimethylformamide (35 kg), potassium carbonate (35 kg) and isopropyl bromide (25 kg) were fed to a reactor. The reaction mass was heated to 70° C. for 6 h and added, at said temperature, with sec-butyl alcohol (90 kg) and water (300 kg). Then it was cooled. The solid was filtered and washed with water. The wet solid was dissolved in ethanol (200 kg) at boiling. The solution was cooled and the solid precipitate was filtered, washed with ethanol and dried at 70° C. 39.7 kg of 7-isopropoxy-isoflavone was obtained. Stoichiometric yield =96.6percent. Chromatographic purity: (HPLC) >=99.9percent. |
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