1-(2-{4-[(1R,2S)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy}ethyl)pyrrolidine

• ChemBase ID: 172973
• Molecular Formular: C29H33NO2
• Molecular Mass: 427.57782
• Monoisotopic Mass: 427.2511293
• SMILES: c1c(cc2c(c1)[C@H]([C@H](CC2)c1ccccc1)c1ccc(cc1)OCCN1CCCC1)OC
• Canonical SMILES: COc1ccc2c(c1)CC[C@@H]([C@@H]2c1ccc(cc1)OCCN1CCCC1)c1ccccc1
• InChI: InChI=1S/C29H33NO2/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/h2-4,7-10,12-14,16,21,27,29H,5-6,11,15,17-20H2,1H3/t27-,29+/m1/s1
• InChIKey: NAPIZYZVKMASNP-PXJZQJOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(1R,2S)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy}ethyl)pyrrolidine
• IUPAC Traditional name: 1-(2-{4-[(1R,2S)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy}ethyl)pyrrolidine
• Synonyms: rac 7-Methoxy Lasofoxifene; rel-1-[2-[4-[(1R,2S)-1,2,3,4-Tetrahydro-6-methoxy-2-phenyl-1-naphthalenyl]phenoxy]ethyl]pyrrolidine

Database IDs

• CAS Number: 4796-75-2
• PubChem SID: 164228883
• PubChem CID: 11373717

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1731722
• LogD (pH = 7.4): 4.7645707
• Log P: 6.3762455
• Molar Refractivity: 131.3139 cm^3
• Polarizability: 51.018528 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Light-Yellow Solid

DETAILS

Toronto Research Chemicals - M262650

Lasofoxifene intermediate.

REFERENCES

• Rosati, R., et al.: J. Med. Chem., 41, 2928 (1998)