Research chemical
CAS Number: 105394-74-9
Product details
For laboratory research and professional procurement workflows.
PubChem CID
5159032
Exact Mass
439.104936
InChIKey
VHMWJVAFPCGUTJ-UHFFFAOYSA-N
IUPAC Name
2-[[2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid
SMILES String
O=C(O)CN(CC(=O)O)CC(Cc1ccc(N=C=S)cc1)N(CC(=O)O)CC(=O)O
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.
Isothiocyanobenzyl EDTA is identified by CAS 105394-74-9, with molecular formula C18H21N3O8S, molecular weight 439.4, InChIKey VHMWJVAFPCGUTJ-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.
Appearance
Powder or crystals
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
30
H-bond acceptors
11
H-bond donors
4
Rotatable bonds
14
Ring count
1
Aromatic rings
1
Topological polar surface area
168.04 Ų
Computed LogP
0.27
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
Isothiocyanobenzyl EDTA (CAS 105394-74-9) is maintained as a cataloged research chemical with formula C18H21N3O8S, molecular weight 439. 40 g/mol, PubChem CID 5159032.
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
SDS signal word: Danger; hazard codes: H301, H315, H319, H334, H335; for research use only.
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