Chemical identity

meta-Mirabegron

CAS 1684452-81-0 · C21H24N4O2S

01Identity

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

Lazychem IDLC-19807
PubChem CID117986507
Namemeta-Mirabegron
CAS RN1684452-81-0
Molecular formulaC21H24N4O2S
Molecular weight396.51 g/mol
IUPAC name(R)-2-(2-aminothiazol-4-yl)-N-(3-(2-((2-hydroxy-2-phenylethyl)amino)ethyl)phenyl)acetamide
InChIKeyCUZSRXGEOXRUIM-IBGZPJMESA-N

02Structure identifiers

2D structurePubChem CID 117986507
2D structure: meta-Mirabegron, CAS 1684452-81-0
Structure of meta-Mirabegron (CAS 1684452-81-0). LazyChem record. Source identity: PubChem CID 117986507. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC21H24N4O2S
InChIKeyCUZSRXGEOXRUIM-IBGZPJMESA-N
Ring count3
Defined stereocentres1
Unassigned stereocentres0
SMILESC1=CC=C(C=C1)[C@H](CNCCC2=CC(=CC=C2)NC(=O)CC3=CSC(=N3)N)O
InChIInChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-4-5-15(11-17)9-10-23-13-19(26)16-6-2-1-3-7-16/h1-8,11,14,19,23,26H,9-10,12-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1

03Stereochemistry

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

Defined stereocentres12D structure
Unassigned stereocentres02D structure
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.

04Possible N-nitroso structures

A record-level structural review indicates a possible N-nitroso candidate. This is not a confirmed impurity, formation prediction or analytical finding.

Possible structure candidateUnconfirmed identity
Possible N-nitroso structural candidate related to meta-Mirabegron, CAS 1684452-81-0
No CAS number, formation claim or analytical confirmation is assigned.

A structural result alone does not establish that a nitrosamine forms. A process-specific and analytical assessment is required.

05India 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 1684452-81-0 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 1684452-81-0 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Names and relationships

Associated parent compound

Mirabegron

View API and impurity family

Other names

  • meta-Mirabegron / Mirabegron Impurity 8
  • Mirabegron Impurity 8
  • Mirabegron Impurity 8 HCl
  • Mirabegron Impurity G

Related records from the same parent family

07Documented 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.

08Sources