6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene

• ChemBase ID: 151537
• Molecular Formular: C16H14O2S
• Molecular Mass: 270.34616
• Monoisotopic Mass: 270.07145069
• SMILES: COc1ccc(cc1)c1cc2ccc(cc2s1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2c(s1)cc(cc2)OC
• InChI: InChI=1S/C16H14O2S/c1-17-13-6-3-11(4-7-13)15-9-12-5-8-14(18-2)10-16(12)19-15/h3-10H,1-2H3
• InChIKey: HRWAGCVMOGWQJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
• IUPAC Traditional name: 6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
• Synonyms: 6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophene; 2-(4-Methoxyphenyl)-6-methoxybenzo[b]thiophene; 6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophene; 6-甲氧基-2-(4-甲氧苯基)苯并[b]噻吩

Database IDs

• CAS Number: 63675-74-1
• EC Number: 264-408-2
• MDL Number: MFCD02083138
• PubChem SID: 24879926; 162245690
• PubChem CID: 850941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1778593
• LogD (pH = 7.4): 4.1778593
• Log P: 4.1778593
• Molar Refractivity: 77.2448 cm^3
• Polarizability: 32.547447 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid
• Melting Point: 191-197 °C(lit.); 194-196°C

Safety Information

• Storage Condition: Refrigerator
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C16H14O2S

DETAILS

Sigma Aldrich - 561290

Packaging
25 g in glass bottle
Application
Reactant for:Preparation of biologically and pharmacologically active molecules1,2

Toronto Research Chemicals - M263060

Intermediate in the production of Reloxifene impurities

REFERENCES

• Schopfer, U., et al.: J. Med. Chem., 45, 1399 (2002)
• Liu, J., et al.: Chem. Res. Toxicol., 18, 1485 (2002)
• Yang, C., et al.: Bioorg. Med. Chem. Lett., 15, 1505 (2002)