Research chemical
CAS Number: 404595-97-7
Product details
For laboratory research and professional procurement workflows.
PubChem CID
145840707
Exact Mass
733.498964
InChIKey
VKRXEQDSGLUSBS-UHFFFAOYSA-N
IUPAC Name
tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILES String
CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)C(Cc2ccc(N)cc2)CN(CC(=O)OC(C)(C)C)CC1
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.
Tetra-tert-butyl 2,2',2'',2'''-(2-(4-aminobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetate is identified by CAS 404595-97-7, with molecular formula C39H67N5O8, molecular weight 734, InChIKey VKRXEQDSGLUSBS-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.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
52
H-bond acceptors
13
H-bond donors
2
Rotatable bonds
10
Ring count
2
Aromatic rings
1
Topological polar surface area
144.18 Ų
Computed LogP
3.77
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
Tetra-tert-butyl 2,2',2'',2'''-(2-(4-aminobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetate (CAS 404595-97-7) is maintained as a commercial cas reference with formula C39H67N5O8, molecular weight 734. 00 g/mol, PubChem CID 145840707.
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.