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Basic Information

Molecular Structure:
CAS No.:	241479-67-4
Name:	Isavuconazole
Article Data:	9

Formula:	C₂₂H₁₇F₂N₅OS
Molecular Weight:	437.473
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]-;
EINECS:	1592732-453-0
Density:	1.38 g/cm³
Boiling Point:	678 °C at 760 mmHg
Flash Point:	363.8 °C
PSA:	115.86000
LogP:	4.24298

Synthetic route

: isavuconazole hydrobromide

: 241479-67-4
Isavuconazole

Conditions

Conditions	Yield
With sodium hydrogencarbonate In ethyl acetate	92.6%

: (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

Conditions	Yield
With sodium hydrogencarbonate In ethanol	86%
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With sodium hydrogencarbonate In dichloromethane; water	18.5 g

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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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