Research chemical
CAS Number: 1076198-91-8
![1-Benzyl 4-[6-(5-Chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl]piperazine-1,4-dicarboxylate molecular structure, CAS 1076198-91-8](/structure-images/1076198-91-8.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
45038251
Exact Mass
508.126196
InChIKey
CBGJKTZVYOTBQN-UHFFFAOYSA-N
IUPAC Name
1-O-benzyl 4-O-[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1,4-dicarboxylate
SMILES String
O=C(OCc1ccccc1)N1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
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.
1-Benzyl 4-[6-(5-Chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl]piperazine-1,4-dicarboxylate is identified by CAS 1076198-91-8, with molecular formula C24H21ClN6O5, molecular weight 508.9, InChIKey CBGJKTZVYOTBQN-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
36
H-bond acceptors
11
H-bond donors
0
Rotatable bonds
4
Ring count
5
Aromatic rings
3
Topological polar surface area
118.06 Ų
Computed LogP
3.27
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-Benzyl 4-[6-(5-Chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl]piperazine-1,4-dicarboxylate (CAS 1076198-91-8) is maintained as a cataloged research chemical with formula C24H21ClN6O5, molecular weight 508. 90 g/mol, PubChem CID 45038251.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for identity verification, supplier-aware sourcing review, and RFQ preparation; structure-derived tags include nitrogen-containing heterocycle.
Documentation needs
SDS signal word: Warning; hazard codes: H302, H315, H319, H335; for research use only.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Preliminary Safety Reference
For supplier-issued SDS or COA, submit a documentation request.
Safety Reference / SDS Request