2-(4-hydroxyphenyl)-3,7-bis({4-[2-(piperidin-1-yl)ethoxy]benzoyl})-1-benzothiophen-6-ol

• ChemBase ID: 176778
• Molecular Formular: C42H44N2O6S
• Molecular Mass: 704.87356
• Monoisotopic Mass: 704.29200814
• SMILES: c1(c(ccc2c1sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O)O)C(=O)c1ccc(cc1)OCCN1CCCCC1
• Canonical SMILES: Oc1ccc(cc1)c1sc2c(c1C(=O)c1ccc(cc1)OCCN1CCCCC1)ccc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)O
• InChI: InChI=1S/C42H44N2O6S/c45-32-13-7-31(8-14-32)41-37(39(47)29-9-15-33(16-10-29)49-27-25-43-21-3-1-4-22-43)35-19-20-36(46)38(42(35)51-41)40(48)30-11-17-34(18-12-30)50-28-26-44-23-5-2-6-24-44/h7-20,45-46H,1-6,21-28H2
• InChIKey: ZIQUILNLPRCFRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-3,7-bis({4-[2-(piperidin-1-yl)ethoxy]benzoyl})-1-benzothiophen-6-ol
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-3,7-bis({4-[2-(piperidin-1-yl)ethoxy]benzoyl})-1-benzothiophen-6-ol
• Synonyms: [6-Hydroxy-2-(4-hydroxyphenyl)-7-[4-(2-piperidin-1-yl-ethoxy)benzoyl]-benzo[b]thien-3-yl]-[4-[2-(1-piperidinyl)ethoxy]phenyl]methanone; Raloxifene Impurity I; 7-[4-(2-Piperidinyl)ethoxy]benzoyl Raloxifene (Raloxifene Impurity)

Database IDs

• CAS Number: 1159977-58-8
• PubChem SID: 164232688
• PubChem CID: 18410283

CALCULATED PROPERTIES

• Acid pKa: 7.4178066
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 3.996496
• LogD (pH = 7.4): 7.3629932
• Log P: 7.822215
• Molar Refractivity: 202.6798 cm^3
• Polarizability: 80.734184 Å^3
• Polar Surface Area: 99.54 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform (sparingly)
• Apperance: Yellow Solid
• Melting Point: 122-127°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - P482150

Raloxifene Impurity I.