Chemical identity

Ibuprofen-D3

CAS 121662-14-4 · C13H15D3O2

01Identity

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

Lazychem IDLC-16928
PubChem CID12225947
NameIbuprofen-D3
CAS RN121662-14-4
Molecular formulaC13H15D3O2
Molecular weight209.30 g/mol
IUPAC name2-(4-isobutylphenyl)propanoic-3,3,3-d3 acid
InChIKeyHEFNNWSXXWATRW-HPRDVNIFSA-N

02Structure identifiers

2D structurePubChem CID 12225947
2D structure: Ibuprofen-D3, CAS 121662-14-4
Structure of Ibuprofen-D3 (CAS 121662-14-4). LazyChem record. Source identity: PubChem CID 12225947. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC13H15D3O2
InChIKeyHEFNNWSXXWATRW-HPRDVNIFSA-N
Ring count1
Defined stereocentres0
Unassigned stereocentres1
SMILES[2H]C([2H])([2H])C(C1=CC=C(CC(C)C)C=C1)C(O)=O
InChIInChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/i3D3

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 121662-14-4 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 121662-14-4 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Ibuprofen

View API and impurity family

Other names

  • Benzeneacetic acid, alpha-(methyl-d3)-4-(2-methylpropyl)- (9CI)
  • 3,3,3-trideuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid
  • (+/-)-Ibuprofen D3
  • (+/-)-Ibuprofen-d3 (alpha-methyl-d3)
  • alpha-methyl-d3-4-(isobutyl)phenylacetic acid
  • 2-(4-Isobutylphenyl)(3,3,3-2H3)propanoic acid

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