2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)(2H4)ethoxy]benzoyl}-1-benzothiophen-6-ol hydrochloride

• ChemBase ID: 177245
• Molecular Formular: C28H28ClNO4S
• Molecular Mass: 510.04422
• Monoisotopic Mass: 509.14275706
• SMILES: c1c(ccc2c1sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O)O.Cl
• Canonical SMILES: Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O.Cl
• InChI: InChI=1S/C28H27NO4S.ClH/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;/h4-13,18,30-31H,1-3,14-17H2;1H
• InChIKey: BKXVVCILCIUCLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)(^2H₄)ethoxy]benzoyl}-1-benzothiophen-6-ol hydrochloride
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)(^2H₄)ethoxy]benzoyl}-1-benzothiophen-6-ol hydrochloride
• Synonyms: [6-Hydroxy-2-(4-hydroxyphenyl)-benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone-d4 Hydrochloride; Keoxifene-d4; LY-139481-d4; Evista-d4; Raloxifene-d4 Hydrochloride

Database IDs

• PubChem SID: 164233155
• PubChem CID: 45359089

CALCULATED PROPERTIES

• Acid pKa: 8.892227
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.586806
• LogD (pH = 7.4): 5.3366327
• Log P: 5.6926293
• Molar Refractivity: 135.48 cm^3
• Polarizability: 54.716614 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 258-260°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - R100002

Deuterated Raloxifene, a nonsteroidal, selective estrogen receptor modulator (SERM). Antiosteoporotic.

REFERENCES

• Jone, C.D., et al.: J. Med. Chem., 27, 1057 (1984)
• Buelke-Sam, J., et al.: Reprod. Toxicol., 12, 217 (1984)