Research chemical
CAS Number: 3031102-94-7
Product details
For laboratory research and professional procurement workflows.
PubChem CID
168475997
Exact Mass
866.227329
InChIKey
ZKAOHTPZPRTYPO-UHFFFAOYSA-O
IUPAC Name
3-[[2-[5-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxybenzoyl]-1,3-dihydroisoindol-5-yl]oxy]propyl-triphenylphosphanium hexafluorophosphate
SMILES String
F[P-](F)(F)(F)(F)F.O=C(c1ccc(O)c(C(=O)N2Cc3ccc(OCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3C2)c1)N1Cc2cccc(F)c2C1
No physical property values available.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Trap1-IN-1 is identified by CAS 3031102-94-7, with molecular formula C45H39F7N2O4P2, molecular weight 866.7, InChIKey ZKAOHTPZPRTYPO-UHFFFAOYSA-O.
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
60
H-bond acceptors
6
H-bond donors
1
Rotatable bonds
10
Ring count
8
Aromatic rings
6
Topological polar surface area
70.08 Ų
Computed LogP
10.99
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
Trap1-IN-1 (CAS 3031102-94-7) is maintained as a commercial cas reference with formula C45H39F7N2O4P2, molecular weight 866. 70 g/mol, PubChem CID 168475997.
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.