4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene

• ChemBase ID: 173000
• Molecular Formular: C17H27BrO3
• Molecular Mass: 359.29848
• Monoisotopic Mass: 358.11435672
• SMILES: c1(c(ccc(c1)C[C@H](C(C)C)CBr)OC)OCCCOC
• Canonical SMILES: COCCCOc1cc(ccc1OC)C[C@H](C(C)C)CBr
• InChI: InChI=1S/C17H27BrO3/c1-13(2)15(12-18)10-14-6-7-16(20-4)17(11-14)21-9-5-8-19-3/h6-7,11,13,15H,5,8-10,12H2,1-4H3/t15-/m0/s1
• InChIKey: ICJBMWOVLFPLFP-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene
• IUPAC Traditional name: 4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene
• Synonyms: (R)-4-[2-(Bromomethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene; 4-[(2R)-2-(Bromomethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene; 1-Methoxy-2-(3-methoxypropoxy)-4-[(3-bromo-(2R)-isopropyl)propyl]benzene

Database IDs

• CAS Number: 172900-69-5
• PubChem SID: 164228910
• PubChem CID: 11325823

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.273415
• LogD (pH = 7.4): 4.273415
• Log P: 4.273415
• Molar Refractivity: 90.7209 cm^3
• Polarizability: 35.187298 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - M263140

Intermediate in the preparation of Aliskiren.

REFERENCES

• Greenlee, W., et al.: Med. Res. Rev., 10, 173, (1990)
• Rahuel, J., et al.: Chem. Biol. 7, 493 (1990)