Research chemical
CAS Number: 113447-04-4
Product details
For laboratory research and professional procurement workflows.
PubChem CID
2800980
Exact Mass
246.030839
InChIKey
XYKFJYRVADPUDA-UHFFFAOYSA-N
SMILES String
N#Cc1cnc(Oc2ccc(Cl)cc2)nc1N
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.
4-Amino-2-(4-chlorophenoxy)pyrimidine-5-carbonitrile is identified by CAS 113447-04-4, with molecular formula C11H7ClN4O, molecular weight 246.65, InChIKey XYKFJYRVADPUDA-UHFFFAOYSA-N.
ChEMBL contains qualifying experimental assay evidence associated with Cellular tumor antigen p53. 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
17
H-bond acceptors
5
H-bond donors
2
Rotatable bonds
2
Ring count
2
Aromatic rings
2
Topological polar surface area
84.82 Ų
Computed LogP
2.38
Fragment-like structure rule
Yes
Lead-like structure rule
Yes
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
4-Amino-2-(4-chlorophenoxy)pyrimidine-5-carbonitrile (CAS 113447-04-4) is maintained as a cataloged research chemical with formula C11H7ClN4O, molecular weight 246. 65 g/mol, PubChem CID 2800980.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for identity verification, supplier-aware sourcing review, and RFQ preparation; structure-derived tags include nitrogen-containing heterocycle, fragment-like structure profile, lead-like structure profile, drug-like rule profile.
Documentation needs
SDS signal word: Warning; hazard codes: H302, H315, H319, H335; for research use only.
ChEMBL reports experimental activity evidence for: Cellular tumor antigen p53 (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Cellular tumor antigen p53
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.
Preliminary Safety Reference
For supplier-issued SDS or COA, submit a documentation request.
Safety Reference / SDS RequestSubmit the CAS number, quantity, purity requirement, and destination country for sourcing review.