Research chemical
CAS Number: 1076199-80-8
Product details
For laboratory research and professional procurement workflows.
PubChem CID
45038602
Exact Mass
404.150285
InChIKey
IVDOUUOLLFEMJQ-UHFFFAOYSA-N
IUPAC Name
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid
SMILES String
O=C(O)COCC[N+]1([O-])CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
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.
2-(2-(4-((4-Chlorophenyl)phenylmethyl)-1-oxido-1-piperazinyl)ethoxy)acetic acid is identified by CAS 1076199-80-8, with molecular formula C21H25ClN2O4, molecular weight 404.9, InChIKey IVDOUUOLLFEMJQ-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
28
H-bond acceptors
6
H-bond donors
1
Rotatable bonds
8
Ring count
3
Aromatic rings
2
Topological polar surface area
72.83 Ų
Computed LogP
3.16
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.
Structural features
2-(2-(4-((4-Chlorophenyl)phenylmethyl)-1-oxido-1-piperazinyl)ethoxy)acetic acid (CAS 1076199-80-8) is maintained as a cataloged research chemical with formula C21H25ClN2O4, molecular weight 404. 90 g/mol, PubChem CID 45038602.
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, drug-like rule profile.
Documentation needs
SDS signal word: Warning; hazard codes: H302; 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