Research chemical
CAS Number: 111861-40-6
Product details
For laboratory research and professional procurement workflows.
PubChem CID
3118444
Exact Mass
281.09644
InChIKey
ZQDDHNXMFGSCCR-UHFFFAOYSA-N
SMILES String
N#CC1=C(N)Oc2cc(N)ccc2C1c1cccc(F)c1
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
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.
2,7-diamino-4-(3-fluorophenyl)-4H-chromene-3-carbonitrile is identified by CAS 111861-40-6, with molecular formula C16H12FN3O, molecular weight 281.28, InChIKey ZQDDHNXMFGSCCR-UHFFFAOYSA-N.
ChEMBL contains qualifying experimental assay evidence associated with DNA dC->dU-editing enzyme APOBEC-3F, DNA dC->dU-editing enzyme APOBEC-3G, Geminin, Tyrosyl-DNA phosphodiesterase 1. These records do not establish therapeutic efficacy or clinical use.
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.
Heavy atom count
21
H-bond acceptors
4
H-bond donors
4
Rotatable bonds
1
Ring count
3
Aromatic rings
2
Topological polar surface area
85.06 Ų
Computed LogP
2.63
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
2,7-diamino-4-(3-fluorophenyl)-4H-chromene-3-carbonitrile (CAS 111861-40-6) is maintained as a commercial cas reference with formula C16H12FN3O, molecular weight 281. 28 g/mol, PubChem CID 3118444.
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.
ChEMBL reports experimental activity evidence for: DNA dC->dU-editing enzyme APOBEC-3F (Homo sapiens) — 2 assays; DNA dC->dU-editing enzyme APOBEC-3G (Homo sapiens) — 2 assays; Geminin (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.
DNA dC->dU-editing enzyme APOBEC-3F
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
DNA dC->dU-editing enzyme APOBEC-3G
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Geminin
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Tyrosyl-DNA phosphodiesterase 1
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
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.