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CAS No. : | 14562-10-8 | MDL No. : | MFCD13192635 |
Formula : | C13H10O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IKYDTCFKUJZPPO-UHFFFAOYSA-N |
M.W : | 198.22 | Pubchem ID : | 10703100 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 59.29 |
TPSA : | 37.3 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.23 cm/s |
Log Po/w (iLOGP) : | 2.01 |
Log Po/w (XLOGP3) : | 3.21 |
Log Po/w (WLOGP) : | 2.87 |
Log Po/w (MLOGP) : | 2.34 |
Log Po/w (SILICOS-IT) : | 3.21 |
Consensus Log Po/w : | 2.73 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.55 |
Solubility : | 0.0557 mg/ml ; 0.000281 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.67 |
Solubility : | 0.0428 mg/ml ; 0.000216 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.29 |
Solubility : | 0.0101 mg/ml ; 0.0000511 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.7 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | 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 |
---|---|---|
92% | Stage #1: With triethylamine; magnesium chloride In tetrahydrofuran for 1.7 h; Heating / reflux Stage #2: With hydrogenchloride In water at 0℃; |
A solution of 2-Phenylphenol (300 mmol, 51 gr) and THF (400 mL) was mixed with triethylamine (3.5 eq, 145 ml) and magnesium dichloride (1.5 eq, 43 gm.). The preceeding mixture then was mixed with paraformaldehyde (6.0 eq, 54 gr) in portions over 10 min. to avoid vigorous exotherm forming a yellow mixtue. The yellow mixture then was refluxed gently for 1.5 hours. A Thin Layer Chromatography (TLC) indicated a clean conversion to the more hydrophobic desired product (Rf=0.44, 20percent EtOAc/Hexane) and complete comsumption of the starting phenol. The reaction mixture was cooled in an ice bath and then diluted with 3N HCl to adjust the pH to about 5. The acidified mixture then was extracted with ether or ethyl acetate, the combined organic layers were washed with water, brine, and dried (Na2SO4). The dried organic phase was concentrated to yield the title compound as an oil (54.6 gm., 92percent).HPLC , 254 nm, r.t.=8.8 min, 1-90percent MeCN/H2O, 0.05percentTFA) NMR (300 Mhz, 1H CDCl3): δ 11.6 ppm (s, 1H), 10.0 (s, 1H), 7.7 to 6.9 (m, 7H). |
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