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CAS No. : | 569-92-6 | MDL No. : | MFCD03419285 |
Formula : | C16H12O6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MQSZRBPYXNEFHF-UHFFFAOYSA-N |
M.W : | 300.26 | Pubchem ID : | 5320946 |
Synonyms : |
C.I. 75650;Kaempferol 7-O-methyl ether;C.I. 75650, Kaempferol 7-O-methyl ether
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.06 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 80.48 |
TPSA : | 100.13 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.56 cm/s |
Log Po/w (iLOGP) : | 2.31 |
Log Po/w (XLOGP3) : | 2.22 |
Log Po/w (WLOGP) : | 2.59 |
Log Po/w (MLOGP) : | 0.22 |
Log Po/w (SILICOS-IT) : | 2.55 |
Consensus Log Po/w : | 1.98 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.51 |
Solubility : | 0.0936 mg/ml ; 0.000312 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.96 |
Solubility : | 0.0331 mg/ml ; 0.00011 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.52 |
Solubility : | 0.00907 mg/ml ; 0.0000302 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.21 |
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 |
---|---|---|
97% | Stage #1: With ammonia In methanol at 20℃; for 3 h; Stage #2: With hydrogenchloride In methanol at 20℃; for 12 h; |
Thesolution of compound 3 (150 mg, 0.35 mmol) in 7.0 M methaniloc ammonia(2 mL) was stirred at room temperature for 3 h. The solution was diluted withMeOH (4 mL) and neutralized cautiously with 0.5 M HCl (aq)and then left at roomtemperature for 12 h. The abundant resulting precipitate was recovered byfiltration, washed with water and dried over P2O5 under vacuum to give 4 (102 mg, 97percent) asyellow powder, mp:172-173C. IR (cm-1): 3481, 3274, 2926, 2854, 1609, 1587, 1503,1415, 1355, 1231, 1164. H NMR (400 MHz, DMSO-d6):δ = 12.47 (s, 1H, OH-5), 10.14 (s, 1H, OH-4′), 9.51 (s, 1H, OH-3), 8.08 (d, J= 8.8 Hz, 2H, H-2′,6′), 6.93 (d, J = 8.8 Hz, 2H, H-3′,5′), 6.75 (d, J= 2.0 Hz, 1H, H-8), 6.35 (d, J = 2.0 Hz, 1H, H-6), 3.86 (s, 3H, OCH3-7).13CNMR (150 MHz, DMSO-d6): δ = 176.04 (C-4), 164.91 (C-7), 160.38 (C-5),159.32 (C-4′), 156.11 (C-9), 147.28 (C-2), 135.96 (C-3), 129.58 (C-2′,6′),121.58 (C-1′), 115.46 (C-3′,5′), 104.04 (C-10), 97.46 (C-6), 92.03 (C-8), 56.02(OCH3-7).ESI-HRMS: 299.0568 [M−H]−(calcd.for C16H11O6:299.0561). |