CAS No.775304-57-9,Ataluren (PTC124) Suppliers

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Basic Information

Molecular Structure:
CAS No.:	775304-57-9
Name:	Ataluren (PTC124)
Article Data:	14

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

Synthetic route

: 775304-60-4
3-((5-(2-fluorophenyl))-(1,2,4-oxadiazol-3-yl))benzoic acid methyl ester

Conditions

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

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%

: 775304-57-9
ataluren

Conditions

Conditions	Yield
In tert-butyl alcohol at 80℃; for 24h;	88.4%

: 692771-01-0
5-(2-fluorophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole

: 775304-57-9
ataluren

Conditions

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%

: 393-52-2
2-Fluorobenzoyl chloride

: 775304-57-9
ataluren

Conditions

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%

: 199447-10-4
3-(N'-hydroxycarbamimidoyl)benzoic acid

: 445-29-4
o-fluoro-benzoic acid

: 775304-57-9
ataluren

Conditions

Conditions	Yield
With tetrachloromethane; diethoxymethylsilane; Bis(p-nitrophenyl) phosphate; triphenylphosphine In toluene at 120℃; for 24h; Reflux; Large scale;	65%

: 1141475-82-2, 1227154-43-9, 775304-79-5
3-(N-hydroxycarbamimidoyl)-benzoic acid methyl ester

: 393-52-2
2-Fluorobenzoyl chloride

: 775304-57-9
ataluren

Conditions

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

: C15H13FN2O

: 775304-57-9
ataluren

Conditions

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

: 445-29-4
o-fluoro-benzoic acid

: 775304-57-9
ataluren

Conditions

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

: 20680-59-5
3-methylbenzenecarboximidamide hydrochloride

: 775304-57-9
ataluren

Conditions

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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Specification

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