Research chemical
Ibuprofen Piconol
CAS Number: 112017-99-9
Product details
Identity & specification
- Molecular formula
- C19H23NO2
- Molecular weight
- 297.4 g/mol
- Product type
- Research-use catalog compound
- Documentation
- COA / SDS available by request
For laboratory research and professional procurement workflows.
Technical identifiers
Show PubChem, InChIKey, IUPAC, and SMILES
PubChem CID
3673
Exact Mass
297.172879
InChIKey
ACEWLPOYLGNNHV-UHFFFAOYSA-N
IUPAC Name
pyridin-2-ylmethyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILES String
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC2=CC=CC=N2
Physical Properties
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Computed Structure Descriptors
Show calculated structure fields
Heavy atom count
22
H-bond acceptors
3
H-bond donors
0
Rotatable bonds
6
Ring count
2
Aromatic rings
2
Topological polar surface area
39.19 Ų
Computed LogP
4.13
Fragment-like structure rule
Yes
Lead-like structure rule
No
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.
Catalog Facts
Structural features
Ibuprofen Piconol (CAS 112017-99-9) is maintained as a commercial cas reference with formula C19H23NO2, molecular weight 297. 40 g/mol, PubChem CID 3673.
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, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
Applications & Classification
Biological target reference
ChEMBL reports experimental activity evidence for: Prostaglandin G/H synthase 1 (Homo sapiens) — 2 assays; Alpha-1A adrenergic receptor (Homo sapiens) — 2 assays; Muscarinic acetylcholine receptor M1 (Homo sapiens) — 2 assays; Thromboxane A2 receptor (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Prostaglandin G/H synthase 1
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 4.97
Experimental evidence source: ChEMBL
Alpha-1A adrenergic receptor
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Muscarinic acetylcholine receptor M1
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Thromboxane A2 receptor
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Safety & Handling
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Catalog navigation
Related Catalog Entries
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Procurement questions
What are the key identifiers for Ibuprofen Piconol (CAS 112017-99-9)?
Ibuprofen Piconol is identified by CAS 112017-99-9, with molecular formula C19H23NO2, molecular weight 297.4, InChIKey ACEWLPOYLGNNHV-UHFFFAOYSA-N.
Does CAS 112017-99-9 have reported biological target evidence?
ChEMBL contains qualifying experimental assay evidence associated with Prostaglandin G/H synthase 1, Alpha-1A adrenergic receptor, Muscarinic acetylcholine receptor M1, Thromboxane A2 receptor. These records do not establish therapeutic efficacy or clinical use.
Can I request a COA for CAS 112017-99-9?
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Can I request supplier SDS for Ibuprofen Piconol?
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Is CAS 112017-99-9 available for quotation?
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Can MolGraph support bulk sourcing or custom synthesis review?
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.