Research chemical
CAS Number: 1013885-82-9
![(3aS,4R,4aS,7aR,8R,8aS)-6-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-4a,7a,8,8a-tetrahydro-3aH-4,8-epoxy[1,2]oxazolo[4,5-f]isoindole-5,7(4H,6H)-dione molecular structure, CAS 1013885-82-9](/structure-images/1013885-82-9.png?v=struct-v3)
Product details
PubChem CID
17577381
Exact Mass
461.99409
InChIKey
NFOBLWKDNIPWFS-URXDRIIQSA-N
IUPAC Name
(1R,2S,6S,7R,8S,12R)-10-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILES String
O=C1[C@@H]2[C@@H]3O[C@@H]([C@H]4ON=C(c5ccc(Cl)cc5Cl)[C@H]43)[C@@H]2C(=O)N1c1ccc(Cl)cc1
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.
(3aS,4R,4aS,7aR,8R,8aS)-6-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-4a,7a,8,8a-tetrahydro-3aH-4,8-epoxy[1,2]oxazolo[4,5-f]isoindole-5,7(4H,6H)-dione is identified by CAS 1013885-82-9, with molecular formula C21H13Cl3N2O4, molecular weight 463.7, InChIKey NFOBLWKDNIPWFS-URXDRIIQSA-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.
For laboratory research and professional procurement workflows.
XLogP
3.8
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
30
H-bond acceptors
6
H-bond donors
0
Rotatable bonds
2
Ring count
6
Aromatic rings
2
Topological polar surface area
68.2 Ų
Computed LogP
3.95
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
70 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page to review identity data, application tags, sourcing readiness, and RFQ context for heterocyclic building-block research, research chemical sourcing.
Documentation needs
Request supplier-issued SDS/COA before handling, storage, shipment, or procurement decisions. Public page content is for research catalog reference and does not replace supplier-issued safety documentation.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.