Research chemical
CAS Number: 1087768-88-4
![3-[1,5-Dinitro-8-oxo-9-(2-oxo-2-phenylethyl)-3-azabicyclo[3.3.1]non-6-en-3-yl]propanoic acid molecular structure, CAS 1087768-88-4](/structure-images/1087768-88-4.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
3409119
Exact Mass
417.117215
InChIKey
VYBMUZYWZUECGK-UHFFFAOYSA-N
IUPAC Name
3-(1,5-dinitro-8-oxo-9-phenacyl-3-azabicyclo[3.3.1]non-6-en-3-yl)propanoic acid
SMILES String
O=C(O)CCN1CC2([N+](=O)[O-])C=CC(=O)C([N+](=O)[O-])(C1)C2CC(=O)c1ccccc1
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
3-[1,5-Dinitro-8-oxo-9-(2-oxo-2-phenylethyl)-3-azabicyclo[3.3.1]non-6-en-3-yl]propanoic acid is identified by CAS 1087768-88-4, with molecular formula C19H19N3O8, molecular weight 417.4, InChIKey VYBMUZYWZUECGK-UHFFFAOYSA-N.
ChEMBL contains qualifying experimental assay evidence associated with DNA polymerase eta, DNA polymerase kappa. These records do not establish therapeutic efficacy or clinical use.
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.
Heavy atom count
30
H-bond acceptors
11
H-bond donors
1
Rotatable bonds
8
Ring count
3
Aromatic rings
1
Topological polar surface area
160.96 Ų
Computed LogP
0.84
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
3-[1,5-Dinitro-8-oxo-9-(2-oxo-2-phenylethyl)-3-azabicyclo[3. 3. 1]non-6-en-3-yl]propanoic acid (CAS 1087768-88-4) is maintained as a commercial cas reference with formula C19H19N3O8, molecular weight 417. 40 g/mol, PubChem CID 3409119.
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.
ChEMBL reports experimental activity evidence for: DNA polymerase eta (Homo sapiens) — 2 assays; DNA polymerase kappa (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
DNA polymerase eta
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
DNA polymerase kappa
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.