Nafoxidine

HCID 4416CAS 1845-11-0

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1
InChIKey: JEYWNNAZDLFBFF-UHFFFAOYSA-N
Molecular formula: C29H31NO2
Average molar mass: 425.6 g/mol
Monoisotopic mass: 425.23547923

Overview

Nafoxidine is a member of benzenes, a member of naphthalenes and a ring assembly.

Names & identifiers

Preferred name: Nafoxidine
IUPAC: 1-[2-[4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl]pyrrolidine
English name: Nafoxidine
Molecular formula: C29H31NO2
Molecular weight: 425.56

Names & synonyms

Nafoxidine1845-11-0NafoxidinaNafoxidinum1-[2-[4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl]pyrrolidine4RIY10WM82U-11000A1-(2-(4-(6-Methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy)ethyl)pyrrolidinePyrrolidine, 1-(2-(4-(3,4-dihydro-6-methoxy-2-phenyl-1-naphthalenyl)phenoxy)ethyl)-1-{2-[4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl}pyrrolidineDTXSID7022386Hydrochloride, Nafoxidine

Show more names

Nafoxidine, 10 mM in DMSO1-(2-(4-(3,4-Dihydro-6-methoxy-2-phenyl-1-naphthalenyl)phenoxy)ethyl)pyrrolidene1-[2-[p-(3,4-Dihydro-6-methoxy-2-phenylnaphthalen-1-yl)phenoxy]ethyl]pyrrolidine1-[2-[4-(3,4-Dihydro-6-methoxy-2-phenylnaphthalen-1-yl)phenoxy]ethyl]pyrrolidine1-{2-[4-(6-Methoxy-2-phenyl-3,4-dihydro-1-naphthalenyl)phenoxy]ethyl}pyrrolidinePyrrolidine, 1-[2-[4-(3,4-dihydro-6-methoxy-2-phenyl-1-naphthalenyl)phenoxy]ethyl]-

RefChem:164408DTXCID602386U11000AU 11000AU11,100AU 11,100ANafoxidine [INN]Nafoxidinum [INN-Latin]

Database identifiers

CAS: 1845-11-0
PubChem CID: 4416
DTXSID: DTXSID7022386
ChEMBL: CHEMBL28211
ChEBI: CHEBI:34881
UNII: 4RIY10WM82
EC Number: 694-510-6
Nikkaji: J7.793C

Properties

Computed structural properties

XLogP: 5.8
Topological polar surface area: 21.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 32
Formal charge: 0
Complexity: 611

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Boiling point: 541.28 °C · 541.28°C (rough estimate)
Density: 1.099 · 1.0990 (rough estimate)
refractive index: 1.629 · 1.6290 (estimate)
pka: 9.63 · 9.63±0.20(Predicted)
form: Solid
color: White to off-white
FDA UNII: 4 RIY10WM82 · 4RIY10WM82
Symbol(GHS): 8 · GHS08
Signal word: Warning
Hazard statements: 361 · H361-H351
Precautionary statements: 201 · P201-P202-P281-P308+P313-P405-P501-P201-P202-P281-P308+P313-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesCarc. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS08
Hazard statements: H361-H351
Precautionary statements: P201-P202-P281-P308+P313-P405-P501-P201-P202-P281-P308+P313-P405-P501

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 2 items

Compounds which inhibit or antagonize the action or biosynthesis of estrogenic compounds.

Antineoplastic agents that are used to treat hormone-sensitive tumors. Hormone-sensitive tumors may be hormone-dependent, hormone-responsive, or both. A hormone-dependent tumor regresses on removal of the hormonal stimulus, by surgery or pharmacological block. Hormone-responsive tumors may regress when pharmacologic amounts of hormones are administered regardless of whether previous signs of hormone sensitivity were observed. The major hormone-responsive cancers include carcinomas of the breast, prostate, and endometrium; lymphomas; and certain leukemias. (From AMA Drug Evaluations Annual 1994, p2079)