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Details

Stereochemistry MIXED
Molecular Formula C35H38Cl2N8O4
Molecular Weight 705.633
Optical Activity ( + / - )
Defined Stereocenters 2 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ITRACONAZOLE, TRANS-

SMILES

CCC(C)N1N=CN(C1=O)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(OC[C@@H]5CO[C@@](CN6C=NC=N6)(O5)C7=C(Cl)C=C(Cl)C=C7)C=C4

InChI

InChIKey=VHVPQPYKVGDNFY-KKHGCVKGSA-N
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35+/m1/s1

HIDE SMILES / InChI

Molecular Formula C35H38Cl2N8O4
Molecular Weight 705.633
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 2 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 01:55:44 UTC 2023
Edited
by admin
on Sat Dec 16 01:55:44 UTC 2023
Record UNII
DQ63FB41CJ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ITRACONAZOLE, TRANS-
Common Name English
4-(4-(4-(4-(((2RS,4RS)-2-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-2-(2,4-DICHLOROPHENYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZIN-1-YL)PHENYL)-2-SEC-BUTYL-2H-1,2,4-TRIAZOL-3(4H)-ONE
Systematic Name English
TRANS-ITRACONAZOLE
Common Name English
ITRACONAZOLE IMPURITY, EPIMER- [USP IMPURITY]
Common Name English
ITRACONAZOLE IMPURITY E [EP IMPURITY]
Common Name English
3H-1,2,4-TRIAZOL-3-ONE, 4-(4-(4-(4-(((2R,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)-1-PIPERAZINYL)PHENYL)-2,4-DIHYDRO-2-(1-METHYLPROPYL)-, REL-
Systematic Name English
ITRACONAZOLE, TRANS- (±)-
Common Name English
Code System Code Type Description
CAS
252964-65-1
Created by admin on Sat Dec 16 01:55:44 UTC 2023 , Edited by admin on Sat Dec 16 01:55:44 UTC 2023
PRIMARY
PUBCHEM
14179011
Created by admin on Sat Dec 16 01:55:44 UTC 2023 , Edited by admin on Sat Dec 16 01:55:44 UTC 2023
PRIMARY
FDA UNII
DQ63FB41CJ
Created by admin on Sat Dec 16 01:55:44 UTC 2023 , Edited by admin on Sat Dec 16 01:55:44 UTC 2023
PRIMARY
EPA CompTox
DTXSID40861071
Created by admin on Sat Dec 16 01:55:44 UTC 2023 , Edited by admin on Sat Dec 16 01:55:44 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP