4-(bromomethyl)-1-methoxy-2-(3-methoxypropoxy)benzene

• ChemBase ID: 162972
• Molecular Formular: C12H17BrO3
• Molecular Mass: 289.16558
• Monoisotopic Mass: 288.0361064
• SMILES: c1c(c(cc(c1)CBr)OCCCOC)OC
• Canonical SMILES: COc1ccc(cc1OCCCOC)CBr
• InChI: InChI=1S/C12H17BrO3/c1-14-6-3-7-16-12-8-10(9-13)4-5-11(12)15-2/h4-5,8H,3,6-7,9H2,1-2H3
• InChIKey: QPFGFFCEZXPGLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1-methoxy-2-(3-methoxypropoxy)benzene
• IUPAC Traditional name: 4-(bromomethyl)-1-methoxy-2-(3-methoxypropoxy)benzene
• Synonyms: 4-Bromomethyl-1-methoxy-2-(3-methoxypropoxy)benzene; 4-Methoxy-3-(3-methoxypropoxy)benzyl Bromide; 4-(Bromomethyl)-1-methoxy-2-(3-methoxypropoxy)benzene

Database IDs

• CAS Number: 172900-73-1
• PubChem SID: 162257107
• PubChem CID: 11558329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.443625
• LogD (pH = 7.4): 2.443625
• Log P: 2.443625
• Molar Refractivity: 67.7437 cm^3
• Polarizability: 26.139685 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - B685410

Intermediate in the preparation of Aliskiren.

REFERENCES

• Yamaguchi, Y., et al.: Bioorg. Med. Chem. Lett., 19, 4863 (2009)