Research chemical
CAS Number: 116477-68-0
Product details
For laboratory research and professional procurement workflows.
PubChem CID
3299999
Exact Mass
416.123303
InChIKey
ZSJAMKKWJPYYJE-UHFFFAOYSA-N
IUPAC Name
N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-5-nitro-2-propan-2-yloxybenzamide
SMILES String
CC(C)Oc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N
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.
N-(3-Cyanopyrimido(1,2-A)benzimidazol-2-YL)-2-isopropoxy-5-nitrobenzamide is identified by CAS 116477-68-0, with molecular formula C21H16N6O4, molecular weight 416.4, InChIKey ZSJAMKKWJPYYJE-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
31
H-bond acceptors
10
H-bond donors
1
Rotatable bonds
5
Ring count
4
Aromatic rings
4
Topological polar surface area
135.45 Ų
Computed LogP
3.7
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
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
N-(3-Cyanopyrimido(1,2-A)benzimidazol-2-YL)-2-isopropoxy-5-nitrobenzamide (CAS 116477-68-0) is maintained as a cataloged research chemical with formula C21H16N6O4, molecular weight 416. 40 g/mol, PubChem CID 3299999.
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, drug-like rule profile.
Documentation needs
SDS signal word: Warning; hazard codes: H302, H315, H319, H335; 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.
Preliminary Safety Reference
For supplier-issued SDS or COA, submit a documentation request.
Safety Reference / SDS Request