Research chemical
CAS Number: 228113-66-4
Product details
For laboratory research and professional procurement workflows.
PubChem CID
9831642
Exact Mass
709.368006
InChIKey
POMVPJBWDDJCMP-RUKDTIIFSA-M
IUPAC Name
(4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol chloride
SMILES String
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O.[Cl-]
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.
Maralixibat Chloride is identified by CAS 228113-66-4, with molecular formula C40H56ClN3O4S, molecular weight 710.4, InChIKey POMVPJBWDDJCMP-RUKDTIIFSA-M.
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.
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
49
H-bond acceptors
7
H-bond donors
1
Rotatable bonds
13
Ring count
7
Aromatic rings
3
Topological polar surface area
70.08 Ų
Computed LogP
3.63
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
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
Maralixibat Chloride (CAS 228113-66-4) is maintained as a commercial cas reference with formula C40H56ClN3O4S, molecular weight 710. 40 g/mol, PubChem CID 9831642.
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.
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.