Research chemical
CAS Number: 1396966-68-9
![2-{[4-(Azepane-1-sulfonyl)-2-nitrophenyl]amino}-4-methylpentanoic acid molecular structure, CAS 1396966-68-9](/structure-images/1396966-68-9.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
5190248
Exact Mass
413.162057
InChIKey
OPRRBLQVHCAVFZ-UHFFFAOYSA-N
IUPAC Name
2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-4-methylpentanoic acid
SMILES String
CC(C)CC(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])C(=O)O
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
28
H-bond acceptors
9
H-bond donors
2
Rotatable bonds
8
Ring count
2
Aromatic rings
1
Topological polar surface area
129.85 Ų
Computed LogP
3.07
Structural features
2-{[4-(Azepane-1-sulfonyl)-2-nitrophenyl]amino}-4-methylpentanoic acid (CAS 1396966-68-9) is maintained as a commercial cas reference with formula C18H27N3O6S, molecular weight 413. 50 g/mol, PubChem CID 5190248.
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, drug-like rule profile.
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.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Procurement notes
MolGraph uses public price and availability evidence as a starting point, then confirms current stock, quotation, COA/SDS, lot specification, lead time, and shipment documentation before final acceptance.
Use the quote panel for visible public options. Additional quantities or specifications can be reviewed by RFQ.
Purity, lot identity, and batch-specific documentation are confirmed before procurement decisions.
Supplier-issued COA and SDS can be requested before handling, storage, shipment, or procurement decisions.
Final quote depends on quantity, lead time, destination, and supplier confirmation.
2-{[4-(Azepane-1-sulfonyl)-2-nitrophenyl]amino}-4-methylpentanoic acid is listed as in-stock / available for research-use sourcing review. Final availability, lot specification, and lead time are confirmed by RFQ.
The page shows a public reference price in the quote panel. Submit an RFQ to confirm current price, quantity breaks, lead time, and destination-specific shipping requirements.
Yes. Supplier-issued COA and SDS can be requested during the RFQ workflow. Lot-specific documents depend on supplier and batch confirmation.
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.
Purity and pack size confirmation: By request
Availability and lead time review: Confirmed by RFQ
Shipment documentation review: By request
For supplier-issued documentation by request, use the RFQ actions on this page.
Additional text reference cues are not available for this catalog entry.
Non-public references are shown as text only and do not imply equivalence, availability, or shared use.