Research chemical
CAS Number: 104311-70-8
Product details
For laboratory research and professional procurement workflows.
PubChem CID
11177588
Exact Mass
418.07529
InChIKey
YYFNNPXWRXQUPR-JVXNRYDGSA-N
IUPAC Name
2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine
SMILES String
N=C(N)NCCC[C@@H]1NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)NC1=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.
(-)-Barettin is identified by CAS 104311-70-8, with molecular formula C17H19BrN6O2, molecular weight 419.3, InChIKey YYFNNPXWRXQUPR-JVXNRYDGSA-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
26
H-bond acceptors
8
H-bond donors
7
Rotatable bonds
5
Ring count
3
Aromatic rings
2
Topological polar surface area
135.89 Ų
Computed LogP
1.15
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
(-)-Barettin (CAS 104311-70-8) is maintained as a cataloged research chemical with formula C17H19BrN6O2, molecular weight 419. 30 g/mol, PubChem CID 11177588.
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: Warning; hazard codes: H302, H315, H319; 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