Research chemical
CAS Number: 1417567-30-6
![2-(Methylthio)-6,6a,7,8,9,9a-hexahydro-5H-pyrimido[5,4-f]-pyrrolo[3,4-b][1,4]oxazepin-5-one bis(trifluoroacetate) molecular structure, CAS 1417567-30-6](/structure-images/1417567-30-6.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
75539396
Exact Mass
480.053824
InChIKey
BKCABRHKVGFCGR-UHFFFAOYSA-N
IUPAC Name
13-methylsulfanyl-2-oxa-5,8,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-9-one;bis(2,2,2-trifluoroacetic acid)
SMILES String
CSc1ncc2c(n1)OC1CNCC1NC2=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
No physical property values available.
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-(Methylthio)-6,6a,7,8,9,9a-hexahydro-5H-pyrimido[5,4-f]-pyrrolo[3,4-b][1,4]oxazepin-5-one bis(trifluoroacetate) is identified by CAS 1417567-30-6, with molecular formula C14H14F6N4O6S, molecular weight 480.34, InChIKey BKCABRHKVGFCGR-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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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
31
H-bond acceptors
10
H-bond donors
4
Rotatable bonds
1
Ring count
3
Aromatic rings
1
Topological polar surface area
150.74 Ų
Computed LogP
0.93
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-(Methylthio)-6,6a,7,8,9,9a-hexahydro-5H-pyrimido[5,4-f]-pyrrolo[3,4-b][1,4]oxazepin-5-one bis(trifluoroacetate) (CAS 1417567-30-6) is maintained as a commercial cas reference with formula C14H14F6N4O6S, molecular weight 480. 34 g/mol, PubChem CID 75539396.
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, drug-like rule profile.
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.