1-(2-{4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy}ethyl)piperidine

• ChemBase ID: 177248
• Molecular Formular: C30H31NO4S
• Molecular Mass: 501.63644
• Monoisotopic Mass: 501.19737948
• SMILES: c1c(ccc2c1sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C30H31NO4S/c1-33-23-10-8-22(9-11-23)30-28(26-15-14-25(34-2)20-27(26)36-30)29(32)21-6-12-24(13-7-21)35-19-18-31-16-4-3-5-17-31/h6-15,20H,3-5,16-19H2,1-2H3
• InChIKey: MSRYQTKAUSVEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy}ethyl)piperidine
• IUPAC Traditional name: 1-(2-{4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy}ethyl)piperidine
• Synonyms: 6-Methoxy-2-(4-methoxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-methanone; [6-Methoxy-2-(4-methoxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone; Raloxifene Bismethyl Ether

Database IDs

• CAS Number: 84541-38-8
• PubChem SID: 164233158
• PubChem CID: 10767755

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8764703
• LogD (pH = 7.4): 5.6411815
• Log P: 6.3485518
• Molar Refractivity: 144.4446 cm^3
• Polarizability: 58.55629 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 75-85°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - R100010

An intermediate in the synthesis of Raloxifene, a nonsteroidal estrogen receptor mixed agonist/antagonist.

REFERENCES

• Jone, C.D., et al.: J. Med. Chem., 27, 1057 (1984)