Research chemical
CAS Number: 80428-15-5
Product details
For laboratory research and professional procurement workflows.
PubChem CID
54570
Exact Mass
547.205361
InChIKey
WKVNPSWPCGOITH-CMXBXVFLSA-N
IUPAC Name
3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate;diethyl-[2-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyethyl]azanium
SMILES String
CC[NH+](CC)CCOC(=O)[C@H]1[C@@H](OC2=CC=CC=C2O1)C3=CC=CC=C3.C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O
No physical property values available.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
1,4-Benzodioxan-2-carboxylic acid, 3-phenyl-, 2-(diethylamino)ethyl ester, citrate, (E)- is identified by CAS 80428-15-5, with molecular formula C27H33NO11, molecular weight 547.5, InChIKey WKVNPSWPCGOITH-CMXBXVFLSA-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.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
39
H-bond acceptors
12
H-bond donors
4
Rotatable bonds
12
Ring count
3
Aromatic rings
2
Topological polar surface area
184.16 Ų
Computed LogP
-0.69
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
1,4-Benzodioxan-2-carboxylic acid, 3-phenyl-, 2-(diethylamino)ethyl ester, citrate, (E)- (CAS 80428-15-5) is maintained as a commercial cas reference with formula C27H33NO11, molecular weight 547. 50 g/mol, PubChem CID 54570.
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.