1-(2-{4-[6-methoxy-2-(2H5)phenyl-3,4-dihydronaphthalen-1-yl]phenoxy}ethyl)pyrrolidine hydrochloride

• ChemBase ID: 174908
• Molecular Formular: C29H32ClNO2
• Molecular Mass: 462.02288
• Monoisotopic Mass: 461.21215695
• SMILES: c1c(cc2c(c1)C(=C(CC2)c1ccccc1)c1ccc(cc1)OCCN1CCCC1)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)CCC(=C2c1ccc(cc1)OCCN1CCCC1)c1ccccc1.Cl
• InChI: InChI=1S/C29H31NO2.ClH/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30;/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3;1H
• InChIKey: HJOOGTROABIIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[6-methoxy-2-(^2H₅)phenyl-3,4-dihydronaphthalen-1-yl]phenoxy}ethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 1-(2-{4-[6-methoxy-2-(^2H₅)phenyl-3,4-dihydronaphthalen-1-yl]phenoxy}ethyl)pyrrolidine hydrochloride
• Synonyms: 1-[2-[4-(3,4-dihydro-6-methoxy-2-phenyl-1-naphthalenyl)phenoxy]ethyl]pyrrolidine-d5 Hydrochloride; 1-[2-[p-(3,4-dihydro-6-methoxy-2-phenyl-1-naphthyl)phenoxy]ethyl]pyrrolidine-d5 Hydrochloride; 11100A-d5; NSC 70735-d5; U 11100-d5; U 11100A-d5; Nafoxidine-d5 Hydrochloride

Database IDs

• PubChem SID: 164230818
• PubChem CID: 71750892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0279236
• LogD (pH = 7.4): 4.6426973
• Log P: 6.204475
• Molar Refractivity: 141.073 cm^3
• Polarizability: 51.11058 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - N212802

Labelled Nafoxidine. Nafoxidine is a non-steroidal antiestrogenic drug that is structurally related to Tamoxifen (T006000). Nafoxidine is a potent estrogen receptor antagonist that exhibits anti-proliferative properties.

REFERENCES

• Rich, R.L. et al.: Proc. Natl. Acad. Sci. USA, 99, 8562 (2002)
• Maertens, C. et al.: Br. J. Pharmacol., 132, 135 (2002)