Chemical identity

Fluconazole EP Impurity I / Fluconazole Amino Impurity / Aminofluconazole Quaternary Salt / 4-Amino Fluconazole Bromide

CAS 150168-54-0 · C13H14BrF2N7O

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-15418
PubChem CID15390419
NameFluconazole EP Impurity I / Fluconazole Amino Impurity / Aminofluconazole Quaternary Salt / 4-Amino Fluconazole Bromide
CAS RN150168-54-0
Molecular formulaC13H14BrF2N7O
Molecular weight402.20 g/mol
IUPAC name4-Amino-1-[(2RS)-2-(2,4-difluorophenyl)-2-hydroxy-3(1H-1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazolium bromide
InChIKeyHEIWHMKVRUYLHG-UHFFFAOYSA-M

02Structure identifiers

2D structurePubChem CID 15390419
2D structure: Fluconazole EP Impurity I / Fluconazole Amino Impurity / Aminofluconazole Quaternary Salt / 4-Amino Fluconazole Bromide, CAS 150168-54-0
Structure of Fluconazole EP Impurity I / Fluconazole Amino Impurity / Aminofluconazole Quaternary Salt / 4-Amino Fluconazole Bromide (CAS 150168-54-0). LazyChem record. Source identity: PubChem CID 15390419. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC13H14BrF2N7O
InChIKeyHEIWHMKVRUYLHG-UHFFFAOYSA-M
Ring count3
Defined stereocentres0
Unassigned stereocentres1
SMILESC1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=[N+](C=N3)N)O.[Br-]
InChIInChI=1S/C13H14F2N7O.BrH/c14-10-1-2-11(12(15)3-10)13(23,4-21-7-17-6-18-21)5-22-9-20(16)8-19-22;/h1-3,6-9,23H,4-5,16H2;1H/q+1;/p-1

03Stereochemistry

The published structure contains 0 defined and 1 unassigned tetrahedral stereocentre. The exact wedge-and-dash depiction is shown above.

Defined stereocentres02D structure
Unassigned stereocentres12D structure
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESCAS 150168-54-0 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 150168-54-0 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Fluconazole

View API and impurity family

Other names

  • Fluconazole EP Impurity I
  • Fluconazole Amino Impurity
  • 4-Amino Fluconazole Bromide
  • Aminofluconazole Quaternary Salt
  • Fluconazole impurity I
  • 1-(4-Amino-1,2,4-triazol-4-ium-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
  • bromide
  • 4-amino-1-(2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl)-1H-1,2,4-triazol-4-ium bromide
  • 4-Amino-1-(2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl)-4H-1,2,4-triazol-1-ium bromide
  • Fluconazole EP Impurity I Bromide
  • 4H-1,2,4-Triazolium, 4-amino-1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-, bromide (1:1)

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources