Research chemical
12-(3,4-Dimethylbenzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-11-one
CAS Number: 1005259-27-7
![12-(3,4-Dimethylbenzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-11-one molecular structure, CAS 1005259-27-7](/structure-images/1005259-27-7.png?v=struct-v3)
Product details
Identity & specification
- Molecular formula
- C21H23NO4S
- Molecular weight
- 385.5 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
12006050
Exact Mass
385.134779
InChIKey
ARPMGSDUMKEKFQ-UHFFFAOYSA-N
IUPAC Name
12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILES String
Cc1ccc(S(=O)(=O)C2C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1C
Physical Properties
No physical property values available.
Show more physical data
XLogP
3.4
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
27
H-bond acceptors
5
H-bond donors
0
Rotatable bonds
2
Ring count
4
Aromatic rings
2
Topological polar surface area
63.68 Ų
Computed LogP
3.2
Fragment-like structure rule
No
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
12-(3,4-Dimethylbenzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7. 3. 1. 0^{2,7}]trideca-2,4,6-trien-11-one (CAS 1005259-27-7) is an English MolGraph catalog reference, molecular formula C21H23NO4S and molecular weight 385. 50 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page to review identity data, application tags, sourcing readiness, and RFQ context for heterocyclic building-block research, bioactivity screening workflows, research chemical sourcing.
Documentation needs
Request supplier-issued SDS/COA before handling, storage, shipment, or procurement decisions. Public page content is for research catalog reference and does not replace supplier-issued safety documentation.
Applications & Classification
Biological target reference
ChEMBL reports experimental activity evidence for: Nuclear receptor ROR-gamma (Mus musculus) — 2 assays; Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Nuclear receptor ROR-gamma
Mus musculus · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 5.55
Experimental evidence source: ChEMBL
Tyrosyl-DNA phosphodiesterase 1
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 12-(3,4-Dimethylbenzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-11-one (CAS 1005259-27-7)?
12-(3,4-Dimethylbenzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-11-one is identified by CAS 1005259-27-7, with molecular formula C21H23NO4S, molecular weight 385.5, InChIKey ARPMGSDUMKEKFQ-UHFFFAOYSA-N.
Does CAS 1005259-27-7 have reported biological target evidence?
ChEMBL contains qualifying experimental assay evidence associated with Nuclear receptor ROR-gamma, Tyrosyl-DNA phosphodiesterase 1. These records do not establish therapeutic efficacy or clinical use.
Can I request a COA for CAS 1005259-27-7?
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Can I request supplier SDS for 12-(3,4-Dimethylbenzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-11-one?
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Is CAS 1005259-27-7 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.