Research chemical
CAS Number: 172646-19-4
Product details
For laboratory research and professional procurement workflows.
PubChem CID
16186222
Exact Mass
1222.368874
InChIKey
XKCOICKOVMJFIS-UHFFFAOYSA-N
IUPAC Name
5-[[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]phenyl]carbamothioylamino]-2-[3,6-bis(dimethylamino)xanthen-10-ium-9-yl]benzoate
SMILES String
CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1cc(NC(=S)Nc2ccc(-c3c4ccc(N(C)C)cc4[o+]c4cc(N(C)C)ccc34)c(C(=O)[O-])c2)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=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.
Calcium orange is identified by CAS 172646-19-4, with molecular formula C59H62N6O21S, molecular weight 1223.2, InChIKey XKCOICKOVMJFIS-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.
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
87
H-bond acceptors
27
H-bond donors
2
Rotatable bonds
29
Ring count
6
Aromatic rings
6
Topological polar surface area
317.31 Ų
Computed LogP
5.16
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
Calcium orange (CAS 172646-19-4) is maintained as a commercial cas reference with formula C59H62N6O21S, molecular weight 1223. 20 g/mol, PubChem CID 16186222.
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.