Research chemical
AA 31
CAS Number: 41459-53-4
Product details
Identity & specification
- Molecular formula
- C15H31NO3PS+
- Molecular weight
- 336.5 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
191056
Exact Mass
336.176227
InChIKey
RGBZGILPMBHKDG-UHFFFAOYSA-N
IUPAC Name
1-(diethoxyphosphorylsulfanylmethyl)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium
SMILES String
CCOP(=O)(OCC)SCC1CCC[N+]2(C1CCCC2)C
Physical Properties
No physical property values available.
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
21
H-bond acceptors
4
H-bond donors
0
Rotatable bonds
7
Ring count
2
Aromatic rings
0
Topological polar surface area
35.53 Ų
Computed LogP
4.31
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
Structure family
phosphine ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
Yes
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
AA 31 (CAS 41459-53-4) is maintained as a commercial cas reference with formula C15H31NO3PS+, molecular weight 336. 50 g/mol, PubChem CID 191056.
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, phosphine-ligand motif, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
Applications & Classification
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 AA 31 (CAS 41459-53-4)?
AA 31 is identified by CAS 41459-53-4, with molecular formula C15H31NO3PS+, molecular weight 336.5, InChIKey RGBZGILPMBHKDG-UHFFFAOYSA-N.
Can I request a COA for CAS 41459-53-4?
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Can I request supplier SDS for AA 31?
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Is CAS 41459-53-4 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.