Research chemical
CAS Number: 112086-83-6
![1-[4-Acetyl-1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone molecular structure, CAS 112086-83-6](/structure-images/112086-83-6.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
740469
Exact Mass
299.152144
InChIKey
IHRSQNKXVPNGOQ-UHFFFAOYSA-N
SMILES String
CCOc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
1-[4-Acetyl-1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is identified by CAS 112086-83-6, with molecular formula C18H21NO3, molecular weight 299.4, InChIKey IHRSQNKXVPNGOQ-UHFFFAOYSA-N.
ChEMBL contains qualifying experimental assay evidence associated with Lysosomal alpha-glucosidase, Tyrosyl-DNA phosphodiesterase 1. These records do not establish therapeutic efficacy or clinical use.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Heavy atom count
22
H-bond acceptors
4
H-bond donors
0
Rotatable bonds
5
Ring count
2
Aromatic rings
2
Topological polar surface area
48.3 Ų
Computed LogP
3.9
Fragment-like structure rule
Yes
Lead-like structure rule
Yes
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
1-[4-Acetyl-1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CAS 112086-83-6) is maintained as a commercial cas reference with formula C18H21NO3, molecular weight 299. 40 g/mol, PubChem CID 740469.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle, fragment-like structure profile, lead-like structure profile, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
ChEMBL reports experimental activity evidence for: Lysosomal alpha-glucosidase (Homo sapiens) — 2 assays; Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Lysosomal alpha-glucosidase
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 5.1
Experimental evidence source: ChEMBL
Tyrosyl-DNA phosphodiesterase 1
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.