1-(2-{4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy}ethyl)piperidin-1-ium-1-olate

• ChemBase ID: 177330
• Molecular Formular: C28H27NO5S
• Molecular Mass: 489.58268
• Monoisotopic Mass: 489.16099397
• SMILES: c1c(ccc2c1sc(c2C(=O)c1ccc(cc1)OCC[N+]1(CCCCC1)[O-])c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCC[N+]1([O-])CCCCC1)c1ccc(cc1)O
• InChI: InChI=1S/C28H27NO5S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)35-28)27(32)19-6-11-23(12-7-19)34-17-16-29(33)14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
• InChIKey: KNADIZJVEMEXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy}ethyl)piperidin-1-ium-1-olate
• IUPAC Traditional name: 1-(2-{4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy}ethyl)piperidin-1-ium-1-olate
• Synonyms: [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-oxido-1-piperidinyl)ethoxy]phenyl]methanone; Raloxifene N-Oxide

Database IDs

• CAS Number: 195454-31-0
• PubChem SID: 164233240
• PubChem CID: 15484782

CALCULATED PROPERTIES

• Acid pKa: 8.845327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.9321456
• LogD (pH = 7.4): 4.917075
• Log P: 4.932389
• Molar Refractivity: 137.5249 cm^3
• Polarizability: 54.81294 Å^3
• Polar Surface Area: 93.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - R100050

Raloxifene degradation material.

REFERENCES

• Hartauer, K., et al.: Pharm. Dev. Technol., 5, 303 (2000)