1-({4-[2-(azepan-1-yl)ethoxy]phenyl}methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol; acetic acid

• ChemBase ID: 161154
• Molecular Formular: C32H38N2O5
• Molecular Mass: 530.65452
• Monoisotopic Mass: 530.27807233
• SMILES: c1(ccc(cc1)O)c1n(Cc2ccc(cc2)OCCN2CCCCCC2)c2ccc(cc2c1C)O.CC(=O)O
• Canonical SMILES: Oc1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)OCCN1CCCCCC1)c1ccc(cc1)O.CC(=O)O
• InChI: InChI=1S/C30H34N2O3.C2H4O2/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31;1-2(3)4/h6-15,20,33-34H,2-5,16-19,21H2,1H3;1H3,(H,3,4)
• InChIKey: OMZAMQFQZMUNTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[2-(azepan-1-yl)ethoxy]phenyl}methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol; acetic acid
• IUPAC Traditional name: acetic acid; bazedoxifene
• Synonyms: 1-[[4-[2-(Hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol Acetate; TSE 424; Viviant; WAY-TES 424; Bazedoxifene Acetate

Database IDs

• CAS Number: 198481-33-3
• PubChem SID: 162255289
• PubChem CID: 154256

CALCULATED PROPERTIES

• Acid pKa: 9.626553
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.312482
• LogD (pH = 7.4): 4.713944
• Log P: 6.0055923
• Molar Refractivity: 141.8958 cm^3
• Polarizability: 57.1055 Å^3
• Polar Surface Area: 57.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Beige Solid
• Melting Point: 160-162°C

Safety Information

• Storage Condition: Refrigerator

Pharmacology Properties

• Target: Estrogen; progestogen Receptor

Product Information

• Salt Data: Acetate

DETAILS

Toronto Research Chemicals - B129250

Bazedoxifene Acetate is a nonsteroidal selective estrogen receptor modulator (SERM). Bazedoxifene Acetate is used as an antiosteoporotic.

REFERENCES

• van Hoorn, W., et al.: J. Med. Chem., 45, 584 (2002)
• Neubauer, B., et al.: Cancer Res., 63, 6056 (2002)
• Yan, X., et al.: Biochemistry, 43, 909 (2002)