Chemical identity

Sitagliptin EP Impurity B / Sitagliptin 4-Desfluoro Impurity (phosphate salt)

CAS 1345822-87-8 · C16H19F5N5O5P

01Identity

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

Lazychem IDLC-28155
PubChem CID71253039
NameSitagliptin EP Impurity B / Sitagliptin 4-Desfluoro Impurity (phosphate salt)
CAS RN1345822-87-8
Molecular formulaC16H19F5N5O5P
Molecular weight487.32 g/mol
IUPAC name(R)-3-Amino-4-(2,5-difluorophenyl)-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butan-1-one-phosphate
InChIKeyUOKMPNRCGWVMBY-RFVHGSKJSA-N

02Structure identifiers

2D structurePubChem CID 71253039
Two-dimensional chemical structure of Sitagliptin EP Impurity B / Sitagliptin 4-Desfluoro Impurity (phosphate salt), CAS 1345822-87-8
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon, has 1 defined stereocentre, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres1
Unassigned stereocentres0
Ring count3
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESC1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=C(C=CC(=C3)F)F)N.OP(=O)(O)O
InChINot listed
Formula from structureC16H19F5N5O5P
Molecular weight from structure487.32 g/mol

03Stereochemistry

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

Defined centres1Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact 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 / RCSNO EXACT MATCH FOUNDCAS 1345822-87-8 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1345822-87-8 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Sitagliptin

View API and impurity family

Other names

  • 4-Desfluoro Sitagliptin
  • 1345822-87-8
  • (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
  • phosphoric acid
  • (R)-3-Amino-4-(2,5-difluorophenyl)-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butan-1-one phosphate
  • 8JC3R8QR6S
  • SCHEMBL14687901
  • UOKMPNRCGWVMBY-RFVHGSKJSA-N
  • 1-Butanone, 3-amino-4-(2,5-difluorophenyl)-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-, (3R)-, phosphate (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