4-{[2-(propan-2-yloxy)ethoxy]methyl}phenol

• ChemBase ID: 171851
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: c1cc(ccc1COCCOC(C)C)O
• Canonical SMILES: CC(OCCOCc1ccc(cc1)O)C
• InChI: InChI=1S/C12H18O3/c1-10(2)15-8-7-14-9-11-3-5-12(13)6-4-11/h3-6,10,13H,7-9H2,1-2H3
• InChIKey: ISQLWWCGQXEAJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(propan-2-yloxy)ethoxy]methyl}phenol
• IUPAC Traditional name: 4-[(2-isopropoxyethoxy)methyl]phenol
• Synonyms: 4-[(2-Isopropoxyethoxy)methyl]phenol; 4-[[2-(1-Methylethoxy)ethoxy]methyl]phenol; 4-((2-Isopropoxyethoxy)Methyl)phenol

Database IDs

• CAS Number: 177034-57-0
• PubChem SID: 164227761
• PubChem CID: 10219954

CALCULATED PROPERTIES

• Acid pKa: 9.476075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.271819
• LogD (pH = 7.4): 2.268256
• Log P: 2.2718647
• Molar Refractivity: 59.8169 cm^3
• Polarizability: 23.358374 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Oil

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - I823300

An intermediate for the synthesis of Bisoprolol.

REFERENCES

• Haeusler, G., et al.: J. Cardiovasc. Pharmacol., 8, S2 (1986)
• Dubois, E., et al.: J. Med. Chem., 39, 3256 (1986)
• Horikiri, Y., et al.: J. Pharm. Sci., 86, 560 (1986)