Research chemical
CAS Number: 1005094-04-1
![6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide molecular structure, CAS 1005094-04-1](/structure-images/1005094-04-1.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
4216334
Exact Mass
539.89042
InChIKey
CBGCKYQNLWIFBQ-UHFFFAOYSA-N
SMILES String
CC1(C)C2(C(=O)/N=c3\[nH]c4c(s3)CCCC4)CCC1(C(Br)Br)C2Br
No physical property values available.
XLogP
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide is identified by CAS 1005094-04-1, with molecular formula C17H21Br3N2OS, molecular weight 541.1, InChIKey CBGCKYQNLWIFBQ-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
5.4
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
24
H-bond acceptors
3
H-bond donors
1
Rotatable bonds
2
Ring count
5
Aromatic rings
1
Topological polar surface area
45.22 Ų
Computed LogP
5.07
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
6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)bicyclo[2. 1. 1]hexane-1-carboxamide (CAS 1005094-04-1) is an English MolGraph catalog reference, molecular formula C17H21Br3N2OS and molecular weight 541. 10 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, 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.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.