RU 58841 supplier | CasNO.154992-24-2

Name
RU 58841
EINECS 1592732-453-0
CAS No. 154992-24-2
Article Data3
CAS DataBase
Density 1.397 g/cm³
Solubility
Melting Point
Formula C₁₇H₁₈F₃N₃O₃
Boiling Point 493.588 °C at 760 mmHg
Molecular Weight 369.343
Flash Point 252.313 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-(4,4-Dimethyl-2,5-dioxo-3-(4-hydroxybutyl)1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile;4-[3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl]-2-trifluoromethylbenzonitrile;RU 58841;
PSA 84.64000
LogP 2.89968

Synthetic route

: 4753-59-7
4-Bromobutyl acetate

: 143782-20-1
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile

: 154992-24-2
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

Conditions

Conditions	Yield
Stage #1: 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile With sodium hydride In N,N-dimethyl-formamide; mineral oil for 0.25h; Stage #2: 4-Bromobutyl acetate In N,N-dimethyl-formamide; mineral oil at 50℃; for 2h;	80%

: toluene ethanol

: 4753-59-7
4-Bromobutyl acetate

: 143782-20-1
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile

: 154992-24-2
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

Conditions

Conditions	Yield
In N-methyl-acetamide; methanol; ethanol; dichloromethane; water

...Expand

: 654-70-6
4-amino-2-trifluoromethylbenzonitrile

: 154992-24-2
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1.1: potassium carbonate / 1,2-dichloro-ethane / 14 h / 20 °C 2.1: sodium nitrite / N,N-dimethyl-formamide / 14 h / 20 °C 3.1: iron; hydrogenchloride / isopropyl alcohol; ethanol; water / 1 h / 90 °C 4.1: potassium carbonate / 1,2-dichloro-ethane / 14 h 5.1: sodium nitrite / N,N-dimethyl-formamide / 14 h / 20 °C 6.1: N,N-dimethyl-formamide / 7 h / 110 °C 7.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.25 h 7.2: 2 h / 50 °C View Scheme

Yield

Multi-step reaction with 7 steps
1.1: potassium carbonate / 1,2-dichloro-ethane / 14 h / 20 °C
2.1: sodium nitrite / N,N-dimethyl-formamide / 14 h / 20 °C
3.1: iron; hydrogenchloride / isopropyl alcohol; ethanol; water / 1 h / 90 °C
4.1: potassium carbonate / 1,2-dichloro-ethane / 14 h
5.1: sodium nitrite / N,N-dimethyl-formamide / 14 h / 20 °C
6.1: N,N-dimethyl-formamide / 7 h / 110 °C
7.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.25 h
7.2: 2 h / 50 °C
View Scheme

: 1259327-69-9
2-bromo-N-(4-cyano-3-(trifluoromethyl)phenyl)-2-methylpropanamide

: 154992-24-2
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1.1: sodium nitrite / N,N-dimethyl-formamide / 14 h / 20 °C 2.1: iron; hydrogenchloride / isopropyl alcohol; ethanol; water / 1 h / 90 °C 3.1: potassium carbonate / 1,2-dichloro-ethane / 14 h 4.1: sodium nitrite / N,N-dimethyl-formamide / 14 h / 20 °C 5.1: N,N-dimethyl-formamide / 7 h / 110 °C 6.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.25 h 6.2: 2 h / 50 °C View Scheme

Yield

Multi-step reaction with 6 steps
1.1: sodium nitrite / N,N-dimethyl-formamide / 14 h / 20 °C
2.1: iron; hydrogenchloride / isopropyl alcohol; ethanol; water / 1 h / 90 °C
3.1: potassium carbonate / 1,2-dichloro-ethane / 14 h
4.1: sodium nitrite / N,N-dimethyl-formamide / 14 h / 20 °C
5.1: N,N-dimethyl-formamide / 7 h / 110 °C
6.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.25 h
6.2: 2 h / 50 °C
View Scheme

: N-[4-cyano-3-(tri-fluoromethyl)phenyl]-2-methyl-2-nitropropanamide

: 154992-24-2
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: iron; hydrogenchloride / isopropyl alcohol; ethanol; water / 1 h / 90 °C 2.1: potassium carbonate / 1,2-dichloro-ethane / 14 h 3.1: sodium nitrite / N,N-dimethyl-formamide / 14 h / 20 °C 4.1: N,N-dimethyl-formamide / 7 h / 110 °C 5.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.25 h 5.2: 2 h / 50 °C View Scheme

: 208122-09-2
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide

: 154992-24-2
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: potassium carbonate / 1,2-dichloro-ethane / 14 h 2.1: sodium nitrite / N,N-dimethyl-formamide / 14 h / 20 °C 3.1: N,N-dimethyl-formamide / 7 h / 110 °C 4.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.25 h 4.2: 2 h / 50 °C View Scheme

: 2-bromo-N-(1-{[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl}-1-methylethyl)-2-methylpropanamide

: 154992-24-2
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: sodium nitrite / N,N-dimethyl-formamide / 14 h / 20 °C 2.1: N,N-dimethyl-formamide / 7 h / 110 °C 3.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.25 h 3.2: 2 h / 50 °C View Scheme

: 112-64-1
tetradecanoyl chloride

: 154992-24-2
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

: RU 58841-myristate

Conditions

Conditions	Yield
With triethylamine In chloroform for 24h;	55.2%

: 288-32-4
1H-imidazole

: sodium thiosulfate

: 603-35-0
triphenylphosphine

: 154992-24-2
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

: 192805-64-4
4-(4,4-dimethyl-2,5-dioxo-3-(4-iodobutyl)-1-imidazolidinyl)-2-(trifluoromethyl)-benzonitrile

Conditions

Conditions	Yield
With iodine In dichloromethane

...Expand

water+ice: water+ice

: 108-23-6
isopropyl chloroformate

: 154992-24-2
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

: 6482-34-4
bis-2-propyl carbonate

Conditions

Conditions	Yield
With 2-(Dimethylamino)pyridine; sodium chloride In pyridine; toluene

...Expand

: 154992-24-2
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

: 13248-54-9
cyclohexyl chloroformate

: 4427-97-8
dicyclohexyl carbonate

Conditions

Conditions	Yield
With pyridine; dmap

RU 58841 Specification

The RU58841 is an organic compound with the formula C₁₇H₁₈F₃N₃O₃. With the CAS registry number 154992-24-2, its IUPAC name is 4-[3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile. Besides, its molecular weight is 369.34. And it should be stored in a cool and dry place.

Physical properties about RU58841: (1)ACD/LogP: 1.601; (2)ACD/LogD (pH 5.5): 1.60; (3)ACD/LogD (pH 7.4): 1.60; (4)ACD/BCF (pH 5.5): 9.71; (5)ACD/BCF (pH 7.4): 9.71; (6)ACD/KOC (pH 5.5): 177.10; (7)ACD/KOC (pH 7.4): 177.10; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.56; (12)Molar Refractivity: 85.479 cm³; (13)Molar Volume: 264.447 cm³; (14)Polarizability: 33.887 10-24cm³; (15)Surface Tension: 55.1580009460449 dyne/cm; (16)Density: 1.397 g/cm³; (17)Flash Point: 252.313 °C ; (18)Enthalpy of Vaporization: 80.12 kJ/mol; (19)Boiling Point: 493.588 °C at 760 mmHg

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c2cc(N1C(=O)C(N(C1=O)CCCCO)(C)C)ccc2C#N
(2)Std. InChI: InChI=1S/C17H18F3N3O3/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3
(3)Std. InChIKey: ARBYGDBJECGMGA-UHFFFAOYSA-N

Product Name

RU 58841

Synthetic route

RU 58841 Specification

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