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CAS No. : | 17295-11-3 | MDL No. : | MFCD00100526 |
Formula : | C12H10O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UKZOPQRTQJERQC-UHFFFAOYSA-N |
M.W : | 202.21 | Pubchem ID : | 390995 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.08 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 57.25 |
TPSA : | 46.53 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) : | -6.04 cm/s |
Log Po/w (iLOGP) : | 2.02 |
Log Po/w (XLOGP3) : | 2.11 |
Log Po/w (WLOGP) : | 2.33 |
Log Po/w (MLOGP) : | 2.31 |
Log Po/w (SILICOS-IT) : | 2.34 |
Consensus Log Po/w : | 2.22 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.78 |
Solubility : | 0.332 mg/ml ; 0.00164 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.72 |
Solubility : | 0.387 mg/ml ; 0.00191 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.58 |
Solubility : | 0.0532 mg/ml ; 0.000263 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.1 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-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 |
---|---|---|
100% | With hydrogenchloride In water at 20 - 55℃; for 32 h; | Example 1; Preparation of 6-{ l-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]-l- ethylpropyl }naphthalene-2-carboxylic acid; A. 6-Hydroxynaphthalene-2-carboxylic acid methyl ester; Treat a mixture of 6-hydroxy-2-naphthoic acid (4.45g, 23.6 mmol) in 2,2- dimethoxypropane (235 mL) with cone. HCl (24 mL) and then MeOH (60 mL). Stir tlie reaction at RT for 16 h and then at 55 0C for 16 h. Pour the reaction mixture into EtOAc (250 mL) and wash with brine (3 x 100 mL). Dry the organic layer over Na2SO4, concentrate the filtrate, and chromatograph the concentrated filtrate (0.5 kg silica gel, 5:95 to 15:85 EtOAc:hex) to give the title compound (4.77 g, quant). MS (ES) m/e 203 (M+l). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | for 24 h; Reflux | The solution of 6-hydroxy-2-naphthaoic acid (10.0g, 0.053mol) dissolved in CH3OH was slowly added 2.0mL of concentrated H2SO4 and the solution was refluxed for 24h. The solution was cooled to room temperature, and the solids as light brown solids were collected. The solids were purified by recrystallization from methanol. Yield 90percent. 1H NMR (500MHz, CDCl3): δ 3.95 (s, 3H, –OCH3), 5.74 (s, 1H, Ar–OH), 7.15 (d, 2H, Ar–H, J=7.62Hz), 7.67 (d, 1H, Ar–H, J=8.58Hz), 7.83 (d, 1H, Ar–H, J=9.69Hz), 7.98 (d, 1H, Ar–H, J=8.72Hz), 8.51 (s, 1H, Ar–H). 13C NMR (125MHz, CDCl3): δ 50.0, 109.3, 118.5, 125.3, 125.9, 126.5, 127.9, 130.7, 131.2, 136.4, 155.6, 167.0. |
84% | for 8 h; Heating / reflux | A solution of 15.7 g (83.4 mmol) of 6-hydroxy-2-naphthoic acid is refluxed for 8 hours in a mixture of 160 ml of methanol and 8 ml of concentrated sulphuric acid. After cooling, the product precipitates out. After filtration and washing with isopropyl ether, 14.1 g of methyl 6-hydroxynaphthalene-2-carboxylate are obtained in the form of a beige-coloured solid in a yield of 84percent. |
80% | for 2 h; Reflux | The solution of 6-hydroxy-2-naphthaoic acid (10.0 g, 0.053 mol) dissolved in 100 mL of CH3OH was added 2.0 mL of concentrated H2SO4, and the mixture was refluxed for 2 h.The solution was neutralized with dilute aqueous NaOH(aq). The solids were collected, andt he priduct isolated as white solids were obtained after recrystallization from CH3OH. Yield 80percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
42.6% | With pyridine; thionyl chloride In dichloromethane; toluene | 4-n-Octoxybenzoic acid (21.7 g) was converted to the acid chloride with thionyl chloride (50 ml) and reacted with the product of C(v), (26.0 g) in toluene (100 ml) and pyridine (100 ml) as described in the previous examples. The crude product was chromatographed over silica gel (150 g) in dichloromethane to give an off-white product (33.3 g). This was recrystallized from ethyl acetate (150 ml) at _20°C and recovered as a white crystalline solid (19.7 g, 42.6percent theory). K 53.8, sA66.21, 99.6percent pure by hplc, [α]D+28.6. |
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