(2S)-3-(2-bromo-4-methoxyphenyl)-2-(4-methoxyphenyl)propan-1-ol

• ChemBase ID: 162936
• Molecular Formular: C17H19BrO3
• Molecular Mass: 351.23496
• Monoisotopic Mass: 350.05175647
• SMILES: c1(cc(c(cc1)C[C@@H](c1ccc(cc1)OC)CO)Br)OC
• Canonical SMILES: COc1ccc(cc1)[C@H](Cc1ccc(cc1Br)OC)CO
• InChI: InChI=1S/C17H19BrO3/c1-20-15-6-3-12(4-7-15)14(11-19)9-13-5-8-16(21-2)10-17(13)18/h3-8,10,14,19H,9,11H2,1-2H3/t14-/m1/s1
• InChIKey: KGLANTIQFPPNBN-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(2-bromo-4-methoxyphenyl)-2-(4-methoxyphenyl)propan-1-ol
• IUPAC Traditional name: (2S)-3-(2-bromo-4-methoxyphenyl)-2-(4-methoxyphenyl)propan-1-ol
• Synonyms: (βS)-2-Bromo-4-methoxy-β-(4-methoxyphenyl)benzenepropanol; (S)-3-(2-Bromo-4-methoxyphenyl)-2-(4-methoxyphenyl)propan-1-ol

Database IDs

• CAS Number: 917379-11-4
• PubChem SID: 162257071
• PubChem CID: 15605689

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.8913128
• Log P: 3.8913128
• Molar Refractivity: 87.3457 cm^3
• Polarizability: 33.676125 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.39783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8913128

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Tetrahydrofuran
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B684760

Intermediate for the synthesis of (S)-Equol.

REFERENCES

• Heemstra, J. M., et al.: Org. Lett., 8, 5441(2006).