Research chemical
CAS Number: 1052604-89-3
![4-Bromo-10-(3-chloro-4-fluorophenyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-triene-11-thione molecular structure, CAS 1052604-89-3](/structure-images/1052604-89-3.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
18559092
Exact Mass
439.9761
InChIKey
ZRKKBXCNIUILTL-UHFFFAOYSA-N
IUPAC Name
4-bromo-10-(3-chloro-4-fluorophenyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILES String
CC1C2NC(=S)N(c3ccc(F)c(Cl)c3)C1(C)Oc1ccc(Br)cc12
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.
4-Bromo-10-(3-chloro-4-fluorophenyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-triene-11-thione is identified by CAS 1052604-89-3, with molecular formula C18H15BrClFN2OS, molecular weight 441.7, InChIKey ZRKKBXCNIUILTL-UHFFFAOYSA-N.
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
25
H-bond acceptors
3
H-bond donors
1
Rotatable bonds
1
Ring count
4
Aromatic rings
2
Topological polar surface area
24.5 Ų
Computed LogP
5.42
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.
Structural features
4-Bromo-10-(3-chloro-4-fluorophenyl)-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7. 3. 1. 0^{2,7}]trideca-2,4,6-triene-11-thione (CAS 1052604-89-3) is maintained as a commercial cas reference with formula C18H15BrClFN2OS, molecular weight 441.
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, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
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.