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CAS No. : | 20784-60-5 | MDL No. : | MFCD02183383 |
Formula : | C21H22O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZUGCRBMNFSAUOC-YRNVUSSQSA-N |
M.W : | 338.40 | Pubchem ID : | 5321765 |
Synonyms : |
4'-O-Methylbroussochalcone B
|
Num. heavy atoms : | 25 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.19 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 100.51 |
TPSA : | 66.76 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -4.51 cm/s |
Log Po/w (iLOGP) : | 3.44 |
Log Po/w (XLOGP3) : | 5.43 |
Log Po/w (WLOGP) : | 4.4 |
Log Po/w (MLOGP) : | 2.92 |
Log Po/w (SILICOS-IT) : | 4.78 |
Consensus Log Po/w : | 4.19 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.32 |
Solubility : | 0.00163 mg/ml ; 0.00000481 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.59 |
Solubility : | 0.0000874 mg/ml ; 0.000000258 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -5.17 |
Solubility : | 0.0023 mg/ml ; 0.00000679 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.1 |
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 |
---|---|---|
84% | With carbon tetrabromide In isopropyl alcohol for 2.5 h; Reflux | To a stirred solution of 17a (51 mg, 0.13 mmol) in MeOH (5 cm3) was added CBr4 (4.5 mg, 0.013 mmol) at room temperature, after which the reaction mixture was stirred under reflux for 2.5 h. The reaction mixture was monitored by TLC. After completion of the reaction, the reaction mixture was evaporated under vacuum. The residue was purified by PLC with hexane/ethyl acetate to afford compound 5a (35 mg, 84percent) as yellow needle crystal; mp (EtOAc/hexane) 169.9-170.1 °C; Rf (33percent EtOAc/hexane) 0.34; νmax (KBr)/cm-1 3436, 3319, 3069, 2973, 2943, 2911, 2854, 2821, 2751, 2697, 2604, 1628, 1604, 1544, 1508, 1443, 1363, 1306, 1284, 1205, 1170, 1130, 1105; δH (acetone-d6) 1.58 (3H, d, J=1.0 Hz, CH3), 1.59 (3H, s, CH3), 3.13 (2H, d, J=7.2 Hz, Ph-CH2CH), 3.78 (3H, s, OCH3), 5.12-5.17 (1H, m, CCHCH2), 6.34 (1H, s, C2'H), 6.80 (2H, d, J=8.6 Hz, C3H and C5H), 7.56 (2H, d, J=8.6 Hz, C2H and C6H), 7.59 (1H, d, J=15.4 Hz, CαH), 7.70 (1H, d, J=15.4 Hz, CβH), 7.80 (1H, s, C6'H), 8.93 (1H, s, OH), 13.51 (1H, s, OH); δC (acetone-d6) 17.89, 25.88, 29.28, 56.28, 100.00, 114.16, 118.35, 122.38, 123.78, 127.56, 131.21, 131.74, 132.50, 145.15, 161.08, 165.09, 166.44, 192.89; HRMS: M+, found 338.1530. C21H22O4 requires 338.1518. |