Research chemical
CAS Number: 116052-88-1
Product details
For laboratory research and professional procurement workflows.
PubChem CID
447331
Exact Mass
539.222742
InChIKey
SQWOBSHRAUJBNP-IBGZPJMESA-N
IUPAC Name
2-[(6S)-4,7,10-tris(carboxymethyl)-6-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILES String
C1CN(CCN([C@H](CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)[N+](=O)[O-])CC(=O)O)CC(=O)O
No physical property values available.
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.
(S)-2-(4-nitrobenzyl)-DOTA is identified by CAS 116052-88-1, with molecular formula C23H33N5O10, molecular weight 539.5, InChIKey SQWOBSHRAUJBNP-IBGZPJMESA-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.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
38
H-bond acceptors
15
H-bond donors
4
Rotatable bonds
11
Ring count
2
Aromatic rings
1
Topological polar surface area
205.3 Ų
Computed LogP
-0.93
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
(S)-2-(4-nitrobenzyl)-DOTA (CAS 116052-88-1) is maintained as a cataloged research chemical with formula C23H33N5O10, molecular weight 539. 50 g/mol, PubChem CID 447331.
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
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.