Research chemical
CAS Number: 1005068-96-1
![4-(3-bromo-4,5-dimethoxyphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline molecular structure, CAS 1005068-96-1](/structure-images/1005068-96-1.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
2948094
Exact Mass
460.06338
InChIKey
JNHSTODHMNAQFW-UHFFFAOYSA-N
SMILES String
COc1ccc([N+](=O)[O-])c2c1NC(c1cc(Br)c(OC)c(OC)c1)C1CC=CC21
No physical property values available.
XLogP
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-(3-bromo-4,5-dimethoxyphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is identified by CAS 1005068-96-1, with molecular formula C21H21BrN2O5, molecular weight 461.3, InChIKey JNHSTODHMNAQFW-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.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
4.8
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
29
H-bond acceptors
7
H-bond donors
1
Rotatable bonds
5
Ring count
4
Aromatic rings
2
Topological polar surface area
82.86 Ų
Computed LogP
5.21
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-(3-bromo-4,5-dimethoxyphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CAS 1005068-96-1) is an English MolGraph catalog reference, molecular formula C21H21BrN2O5 and molecular weight 461. 30 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.