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| CAS No.: | 775304-57-9 |
|---|---|
| Name: | Ataluren (PTC124) |
| Molecular Structure: | |
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| Formula: | C15H9FN2O3 |
| Molecular Weight: | 284.246 |
| Synonyms: | Ataluren;PTC 124; |
| Density: | 1.379 g/cm3 |
| Boiling Point: | 503.7 °C at 760 mmHg |
| Flash Point: | 258.4 °C |
| PSA: | 76.22000 |
| LogP: | 3.24090 |
3-((5-(2-fluorophenyl))-(1,2,4-oxadiazol-3-yl))benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| Stage #1: 3-((5-(2-fluorophenyl))-(1,2,4-oxadiazol-3-yl))benzoic acid methyl ester With sodium hydroxide; water at 100℃; for 2h; Heating / reflux; Stage #2: With hydrogenchloride In water | 96% |
| Stage #1: 3-((5-(2-fluorophenyl))-(1,2,4-oxadiazol-3-yl))benzoic acid methyl ester With sodium hydroxide; water In tetrahydrofuran at 100℃; for 2h; Heating / reflux; Stage #2: With hydrogenchloride In water | 96% |
| Stage #1: 3-((5-(2-fluorophenyl))-(1,2,4-oxadiazol-3-yl))benzoic acid methyl ester With sodium hydroxide; water In tetrahydrofuran at 100℃; for 2h; Heating / reflux; Stage #2: With hydrogenchloride In water | 96% |
| Conditions | Yield |
|---|---|
| Stage #1: 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzaldehyde With potassium dihydrogenphosphate; dihydrogen peroxide In water; acetonitrile at 20 - 30℃; Stage #2: With sodium chlorite In water; acetonitrile at 0 - 30℃; for 5h; | 90% |
ataluren
| Conditions | Yield |
|---|---|
| In tert-butyl alcohol at 80℃; for 24h; | 88.4% |
5-(2-fluorophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
ataluren
| Conditions | Yield |
|---|---|
| With basic cobalt(II) carbonate; sodium bromide In acetic acid at 95℃; for 11h; Green chemistry; | 85% |
| With pyridine; potassium permanganate In water at 85℃; for 6.5h; | 40% |
2-Fluorobenzoyl chloride
ataluren
| Conditions | Yield |
|---|---|
| Stage #1: 3-Cyanobenzoic acid With hydroxylamine In water; tert-butyl alcohol at 38 - 41℃; for 21h; Stage #2: 2-Fluorobenzoyl chloride With triethylamine In water; tert-butyl alcohol at 27 - 40℃; for 7h; Stage #3: With hydrogenchloride; water Product distribution / selectivity; more than 3 stages; | 76% |
| Conditions | Yield |
|---|---|
| With tetrachloromethane; diethoxymethylsilane; Bis(p-nitrophenyl) phosphate; triphenylphosphine In toluene at 120℃; for 24h; Reflux; Large scale; | 65% |
3-(N-hydroxycarbamimidoyl)-benzoic acid methyl ester
2-Fluorobenzoyl chloride
ataluren
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: boron trifluoride diethyl etherate / 1,4-dioxane / 12.5 h / 0 °C / Reflux 2: sodium hydroxide; water / ethanol / 3 h / 20 °C View Scheme |
ataluren
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: hydroxylamine hydrochloride; acetic acid / 3.5 h / 80 °C 2: pyridine; potassium permanganate / water / 6.5 h / 85 °C View Scheme |
o-fluoro-benzoic acid
ataluren
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 3 h / 20 °C 2: hydroxylamine hydrochloride; acetic acid / 3.5 h / 80 °C 3: pyridine; potassium permanganate / water / 6.5 h / 85 °C View Scheme |
3-methylbenzenecarboximidamide hydrochloride
ataluren
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 3 h / 20 °C 2: hydroxylamine hydrochloride; acetic acid / 3.5 h / 80 °C 3: pyridine; potassium permanganate / water / 6.5 h / 85 °C View Scheme |
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The Ataluren with the CAS number 775304-57-9 is also called Benzoic acid,3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-. Its molecular formula is C15H9FN2O3. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the chemical are: (1)ACD/LogP: 3.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.83; (4)ACD/LogD (pH 7.4): 0.66; (5)ACD/BCF (pH 5.5): 5.07; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.08; (8)ACD/KOC (pH 7.4): 2.19; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 65.22 Å2; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 70.84 cm3; (15)Molar Volume: 205.9 cm3; (16)Polarizability: 28.08×10-24cm3; (17)Surface Tension: 56.8 dyne/cm; (18)Enthalpy of Vaporization: 81.4 kJ/mol; (19)Vapour Pressure: 5.75×10-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc3ccccc3c1nc(no1)c2cc(ccc2)C(=O)O
(2)InChI: InChI=1/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)
(3)InChIKey: OOUGLTULBSNHNF-UHFFFAOYAJ
