Research chemical
CAS Number: 478040-97-0
![Methyl 4-{4-[4-(methoxycarbonyl)-2-nitrophenyl]-1,4-diazepan-1-yl}-3-nitrobenzenecarboxylate molecular structure, CAS 478040-97-0](/structure-images/478040-97-0.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
3843419
Exact Mass
458.143764
InChIKey
NOTLIJICBVRBHB-UHFFFAOYSA-N
IUPAC Name
methyl 4-[4-(4-methoxycarbonyl-2-nitrophenyl)-1,4-diazepan-1-yl]-3-nitrobenzoate
SMILES String
COC(=O)c1ccc(N2CCCN(c3ccc(C(=O)OC)cc3[N+](=O)[O-])CC2)c([N+](=O)[O-])c1
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.
Methyl 4-{4-[4-(methoxycarbonyl)-2-nitrophenyl]-1,4-diazepan-1-yl}-3-nitrobenzenecarboxylate is identified by CAS 478040-97-0, with molecular formula C21H22N4O8, molecular weight 458.4, InChIKey NOTLIJICBVRBHB-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
33
H-bond acceptors
12
H-bond donors
0
Rotatable bonds
6
Ring count
3
Aromatic rings
2
Topological polar surface area
145.36 Ų
Computed LogP
2.79
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
Methyl 4-{4-[4-(methoxycarbonyl)-2-nitrophenyl]-1,4-diazepan-1-yl}-3-nitrobenzenecarboxylate (CAS 478040-97-0) is maintained as a commercial cas reference with formula C21H22N4O8, molecular weight 458. 40 g/mol, PubChem CID 3843419.
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.