Research chemical
CAS Number: 112066-66-7
Product details
For laboratory research and professional procurement workflows.
PubChem CID
6603938
Exact Mass
271.157229
InChIKey
ITJNARMNRKSWTA-HNNXBMFYSA-N
IUPAC Name
(3S)-3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine
SMILES String
CNCC[C@H](Oc1ccccc1OC)c1ccccc1
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.
Nisoxetine, (-)- is identified by CAS 112066-66-7, with molecular formula C17H21NO2, molecular weight 271.35, InChIKey ITJNARMNRKSWTA-HNNXBMFYSA-N.
ChEMBL contains qualifying experimental assay evidence associated with Cytochrome P450 2D6, Cytochrome P450 3A4, Muscarinic acetylcholine receptor M1, Cytochrome P450 2C19, Thyrotropin receptor. 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
20
H-bond acceptors
3
H-bond donors
1
Rotatable bonds
7
Ring count
2
Aromatic rings
2
Topological polar surface area
30.49 Ų
Computed LogP
3.42
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
Nisoxetine, (-)- (CAS 112066-66-7) is maintained as a commercial cas reference with formula C17H21NO2, molecular weight 271. 35 g/mol, PubChem CID 6603938.
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, fragment-like structure profile, lead-like structure profile, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
ChEMBL reports experimental activity evidence for: Cytochrome P450 2D6 (Homo sapiens) — 2 assays; Cytochrome P450 3A4 (Homo sapiens) — 3 assays; Muscarinic acetylcholine receptor M1 (Rattus norvegicus) — 2 assays; Cytochrome P450 2C19 (Homo sapiens) — 2 assays; Thyrotropin receptor (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Cytochrome P450 2D6
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 5.9
Experimental evidence source: ChEMBL
Cytochrome P450 3A4
Homo sapiens · SINGLE PROTEIN · 3 qualifying assays · 1 documents · best pChEMBL 5.3
Experimental evidence source: ChEMBL
Muscarinic acetylcholine receptor M1
Rattus norvegicus · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 4.95
Experimental evidence source: ChEMBL
Cytochrome P450 2C19
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 4.6
Experimental evidence source: ChEMBL
Thyrotropin receptor
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 4.5
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.