Isavuconazonium chloride dihydrochloride

Base Information

• Chemical Name: Isavuconazonium chloride dihydrochloride
• CAS No.: 338990-84-4
• Molecular Formula: C35H35F2N8O5S.2ClH.Cl
• Molecular Weight: 789.69457
• UNII: 180NBU028B
• Wikidata: Q27251955
• Mol file: 338990-84-4.mol

Synonyms:UNII-180NBU028B;180NBU028B;338990-84-4;isavuconazonium chloride dihydrochloride;ISAVUCONAZONIUM CHLORIDE [MI];Q27251955;4H-1,2,4-TRIAZOLIUM, 1-((2R,3R)-3-(4-(4-CYANOPHENYL)-2-THIAZOLYL)-2-(2,5-DIFLUOROPHENYL)-2-HYDROXYBUTYL)-4-(1-(((METHYL(3-(((2-(METHYLAMINO)ACETYL)OXY)METHYL)-2-PYRIDINYL)AMINO)CARBONYL)OXY)ETHYL)-, CHLORIDE, HYDROCHLORIDE (1:1:2)

Chemical Property of Isavuconazonium chloride dihydrochloride

Chemical Property:

• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 15
• Exact Mass: 824.164127
• Heavy Atom Count: 54
• Complexity: 1210

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=[N+](C=N3)C(C)OC(=O)N(C)C4=C(C=CC=N4)COC(=O)CNC)(C5=C(C=CC(=C5)F)F)O.Cl.Cl.[Cl-]
• Isomeric SMILES: C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=[N+](C=N3)C(C)OC(=O)N(C)C4=C(C=CC=N4)COC(=O)CNC)(C5=C(C=CC(=C5)F)F)O.Cl.Cl.[Cl-]

Technology Process of Isavuconazonium chloride dihydrochloride

There total 1 articles about Isavuconazonium chloride dihydrochloride which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 69.0%

1-[[N-methyl-N-3-[(t-butoxycarbonylmethylamino)acetoxymethyl]pyridin-2-yl]carbamoyloxy]ethyl-1-[(2R,3R)-2-(2,5-difluorophenyl)-2-hydroxy-3-[4-(4-cyanophenyl)thiazol-2-yl]butyl]-1H-[1,2,4]triazol-4-ium chloride (338990-63-9) → isavuconazonium chloride (338990-84-4)

Guidance literature:

With hydrogenchloride; In ethyl acetate; at 20 ℃;

DOI:10.1016/S0960-894X(02)00892-2

upstream raw materials:

1-[[N-methyl-N-3-[(t-butoxycarbonylmethylamino)acetoxymethyl]pyridin-2-yl]carbamoyloxy]ethyl-1-[(2R,3R)-2-(2,5-difluorophenyl)-2-hydroxy-3-[4-(4-cyanophenyl)thiazol-2-yl]butyl]-1H-[1,2,4]triazol-4-ium chloride