API and parent drug

Esmolol

CAS 81147-92-4 · C16H25NO4 · 9 related records

01API identity and structure

2D structurePubChem CID 59768
2D structure: Esmolol, CAS 81147-92-4
Structure of Esmolol (CAS 81147-92-4). LazyChem record. Source identity: PubChem CID 59768. Confirm the identifiers before analytical use.Download structure image
API / medicine nameEsmolol
CAS RN81147-92-4
PubChem CID59768
Molecular formulaC16H25NO4
Molecular weight295.37 g/mol
IUPAC namemethyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
Defined stereocentres0
Unassigned stereocentres1
SMILESCC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O
InChINot listed
InChIKeyAQNDDEOPVVGCPG-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

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.

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 81147-92-4 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources