Research chemical
5-(4-Chlorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
CAS Number: 1005096-14-9
![5-(4-Chlorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one molecular structure, CAS 1005096-14-9](/structure-images/1005096-14-9.png?v=struct-v3)
Product details
Identity & specification
- Molecular formula
- C22H15ClF3N3O6
- Molecular weight
- 509.8 g/mol
- Product type
- Research-use catalog compound
- Documentation
- COA / SDS available by request
For laboratory research and professional procurement workflows.
Technical identifiers
Show PubChem, InChIKey, IUPAC, and SMILES
PubChem CID
3727153
Exact Mass
509.060147
InChIKey
VPRXUYOVNXDRRE-UHFFFAOYSA-N
SMILES String
O=C1NC(c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(C(=O)c2ccc(Cl)cc2)C(O)(C(F)(F)F)N1
Physical Properties
No physical property values available.
Show more physical data
XLogP
4.2
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Computed Structure Descriptors
Show calculated structure fields
Heavy atom count
35
H-bond acceptors
9
H-bond donors
3
Rotatable bonds
5
Ring count
4
Aromatic rings
3
Topological polar surface area
134.71 Ų
Computed LogP
4.61
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.
Catalog Facts
Structural features
5-(4-Chlorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one (CAS 1005096-14-9) is an English MolGraph catalog reference, molecular formula C22H15ClF3N3O6 and molecular weight 509. 80 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, bioactivity screening workflows, 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.
Applications & Classification
Biological target reference
ChEMBL reports experimental activity evidence for: Replicative DNA helicase DnaB (Mycobacterium tuberculosis) — 2 assays; Lysosomal alpha-glucosidase (Homo sapiens) — 2 assays; Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Replicative DNA helicase DnaB
Mycobacterium tuberculosis · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 5.37
Experimental evidence source: ChEMBL
Lysosomal alpha-glucosidase
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 4.3
Experimental evidence source: ChEMBL
Tyrosyl-DNA phosphodiesterase 1
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Safety & Handling
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Catalog navigation
Related Catalog Entries
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Procurement questions
What are the key identifiers for 5-(4-Chlorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one (CAS 1005096-14-9)?
5-(4-Chlorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one is identified by CAS 1005096-14-9, with molecular formula C22H15ClF3N3O6, molecular weight 509.8, InChIKey VPRXUYOVNXDRRE-UHFFFAOYSA-N.
Does CAS 1005096-14-9 have reported biological target evidence?
ChEMBL contains qualifying experimental assay evidence associated with Replicative DNA helicase DnaB, Lysosomal alpha-glucosidase, Tyrosyl-DNA phosphodiesterase 1. These records do not establish therapeutic efficacy or clinical use.
Can I request a COA for CAS 1005096-14-9?
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Can I request supplier SDS for 5-(4-Chlorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one?
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Is CAS 1005096-14-9 available for quotation?
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Can MolGraph support bulk sourcing or custom synthesis review?
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.