Research chemical
CAS Number: 39945-18-1
Product details
For laboratory research and professional procurement workflows.
PubChem CID
5493531
Exact Mass
555.206424
InChIKey
CXLPQHRVFUIUIX-UHFFFAOYSA-N
IUPAC Name
diethyl 2-[4,6-bis(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3,5-triazinan-2-ylidene]propanedioate
SMILES String
CCOC(=O)C(C(=O)OCC)=C1NC(=C(C(=O)OCC)C(=O)OCC)NC(=C(C(=O)OCC)C(=O)OCC)N1
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
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.
2,4,6(1H,3H,5H)-s-Triazine-delta(sup 2,alpha),delta(sup 4,alpha'),delta(sup 6,alpha'')-trimalonic acid, hexaethyl ester is identified by CAS 39945-18-1, with molecular formula C24H33N3O12, molecular weight 555.5, InChIKey CXLPQHRVFUIUIX-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.
Heavy atom count
39
H-bond acceptors
15
H-bond donors
3
Rotatable bonds
12
Ring count
1
Aromatic rings
0
Topological polar surface area
193.89 Ų
Computed LogP
-0.22
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
2,4,6(1H,3H,5H)-s-Triazine-delta(sup 2,alpha),delta(sup 4,alpha'),delta(sup 6,alpha'')-trimalonic acid, hexaethyl ester (CAS 39945-18-1) is maintained as a commercial cas reference with formula C24H33N3O12, molecular weight 555. 50 g/mol, PubChem CID 5493531.
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.