API and parent drug

Oxybutynin

CAS 5633-20-5 · C22H31NO3 · 14 related records

01API identity and structure

2D structurePubChem CID 4634
2D structure: Oxybutynin, CAS 5633-20-5
Structure of Oxybutynin (CAS 5633-20-5). LazyChem record. Source identity: PubChem CID 4634. Confirm the identifiers before analytical use.Download structure image
API / medicine nameOxybutynin
CAS RN5633-20-5
PubChem CID4634
Molecular formulaC22H31NO3
Molecular weight357.5 g/mol
IUPAC name4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
Defined stereocentres0
Unassigned stereocentres1
SMILESCCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
InChINot listed
InChIKeyXIQVNETUBQGFHX-UHFFFAOYSA-N

02Stereochemistry

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

3 records

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.

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.

03Structural nitrosamine screen

Record-level resultNo candidate is published

No record-level structural candidate is currently published for this identity.

This result does not predict manufacturing conditions, formation, analytical findings or absence of risk. A process-specific assessment is required.

04India status for this compound

The result below applies only to this exact compound identity and CAS number.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESNo exact reviewed identity entry was found. Generic, class, analogue, salt and isomer provisions were not evaluated. Confirm the current official schedule before a regulatory decision.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 5633-20-5 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources