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Isavuconazole
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Name

Isavuconazole

 EINECS 1592732-453-0
CAS No. 241479-67-4 Density 1.38 g/cm3
PSA 115.86000 LogP 4.24298
Solubility N/A Melting Point N/A
Formula C22H17F2N5OS Boiling Point 678 °C at 760 mmHg
Molecular Weight 437.473 Flash Point 363.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 241479-67-4 (Isavuconazole) Hazard Symbols N/A
Synonyms

4-[2-[(1R,2R)-2-(2,5-Difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]benzonitrile;Benzonitrile, 4-[2-[(1R,2R)-2-(2,5-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]-;

Article Data 9

Isavuconazole Synthetic route

isavuconazole hydrobromide

241479-67-4

Isavuconazole

Conditions
ConditionsYield
With sodium hydrogencarbonate In ethyl acetate92.6%

(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanethioamide

20099-89-2

4-Cyanophenacyl bromide

241479-67-4

Isavuconazole

Conditions
ConditionsYield
With sodium hydrogencarbonate In ethanol86%
In ethanol at 60 - 65℃; for 15h;81.6%
In ethanol at 78℃; for 3h;77.4%
In ethanol at 70℃;
20099-89-2

4-Cyanophenacyl bromide

C13H19FN4OS

241479-67-4

Isavuconazole

Conditions
ConditionsYield
In ethanol at 60℃; for 2h;70%
241479-74-3

(2S,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butyronitrile

241479-67-4

Isavuconazole

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: hydrogen sulfide; sulfuric acid / ethanol / 5 h / Autoclave; Heating
2.1: ethanol / 8 h / 60 - 70 °C
2.2: 5 h / 20 - 70 °C / pH 4 - 5
View Scheme
Multi-step reaction with 2 steps
1: O,O-Diethyl hydrogen phosphorodithioate / water / 6 h / 78 °C
2: ethanol / 3 h / 78 °C
View Scheme
Multi-step reaction with 2 steps
1: diammonium sulfide / tetrahydrofuran / 96 h / 27 - 30 °C / Reflux
2: ethanol / 15 h / 60 - 65 °C
View Scheme

(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)thiobutyramide hydrogensulphate

40805-50-3

4-(2-chloroacetyl)benzenecarbonitrile

241479-67-4

Isavuconazole

Conditions
ConditionsYield
Stage #1: (2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)thiobutyramide hydrogensulphate; 4-(2-chloroacetyl)benzenecarbonitrile In ethanol at 60 - 70℃; for 8h;
Stage #2: With triethylamine In ethanol; water at 20 - 70℃; for 5h; pH=4 - 5;

3-[4-(4-cyanophenyl)thiazol-2-yl]-1-(1H-1,2,4-triazol-1-yl)-2-(2,5-difluorophenyl)-butan-2-ol

241479-67-4

Isavuconazole

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: acetic acid / toluene / 20 - 70 °C
2: sodium hydrogencarbonate / dichloromethane; water
View Scheme

(2R,3R)-3-[4-(4-cyanophenyl)thiazol-2-yl]-1-(1H-1,2,4-triazol-1-yl)-2-(2,5-difluorophenyl)-butan-2-ol (1R)-10-camphorsulfonate

241479-67-4

Isavuconazole

Conditions
ConditionsYield
With sodium hydrogencarbonate In dichloromethane; water

3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile

241479-67-4

Isavuconazole

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: acetone; methanol / 20 °C / Reflux
2.1: sodium hydroxide / dichloromethane; water
3.1: hydrogen sulfide; sulfuric acid / ethanol / 5 h / Autoclave; Heating
4.1: ethanol / 8 h / 60 - 70 °C
4.2: 5 h / 20 - 70 °C / pH 4 - 5
View Scheme

(2S,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile-(1R)-10-camphorsulfonate

241479-67-4

Isavuconazole

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: sodium hydroxide / dichloromethane; water
2.1: hydrogen sulfide; sulfuric acid / ethanol / 5 h / Autoclave; Heating
3.1: ethanol / 8 h / 60 - 70 °C
3.2: 5 h / 20 - 70 °C / pH 4 - 5
View Scheme

(2R,3R)-3-[4-(4-cyanophenyl)thiazol-2-yl]-1-(1H-1,2,4-triazol-1-yl)-2-(2,5-difluorophenyl)-butan-2-ol hydrobromide

241479-67-4

Isavuconazole

Conditions
ConditionsYield
With sodium hydrogencarbonate In dichloromethane; water18.5 g

Isavuconazole Specification

The CAS registry number of Isavuconazole is 241479-67-4. The IUPAC name is 4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile. In addition, the molecular formula is C22H17F2N5OS and the molecular weight is 437.46. It should be stored in a cool and dry place.

Physical properties about Isavuconazole are: (1)ACD/LogP: 3.92 ; (2)#H bond acceptors: 6; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 7; (5)Polar Surface Area: 104.86 Å2; (6)Index of Refraction: 1.665; (7)Molar Refractivity: 117.52 cm3; (8)Molar Volume: 316.2 cm3; (9)Polarizability: 46.59 ×10-24cm3; (10)Surface Tension: 51.7 dyne/cm; (11)Density: 1.38 g/cm3; (12)Flash Point: 363.8 °C; (13)Enthalpy of Vaporization: 104.54 kJ/mol; (14)Boiling Point: 678 °C at 760 mmHg; (15)Vapour Pressure: 2.61E-19 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc(c(F)cc1)[C@](O)([C@H](c3nc(c2ccc(C#N)cc2)cs3)C)Cn4ncnc4
(2)InChI: InChI=1/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1
(3)InChIKey: DDFOUSQFMYRUQK-RCDICMHDBP

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