2-{4-[2-(cyclopropylmethoxy)ethyl]phenoxymethyl}oxirane

• ChemBase ID: 165253
• Molecular Formular: C15H20O3
• Molecular Mass: 248.3175
• Monoisotopic Mass: 248.1412445
• SMILES: c1cc(ccc1CCOCC1CC1)OCC1CO1
• Canonical SMILES: O(CC1CC1)CCc1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C15H20O3/c1-2-13(1)9-16-8-7-12-3-5-14(6-4-12)17-10-15-11-18-15/h3-6,13,15H,1-2,7-11H2
• InChIKey: DQRZXLUCRJNWKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(cyclopropylmethoxy)ethyl]phenoxymethyl}oxirane
• IUPAC Traditional name: 2-{4-[2-(cyclopropylmethoxy)ethyl]phenoxymethyl}oxirane
• Synonyms: 2-[[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]methyl]oxirane; Betaxolol Imp. C (EP); [[4-[2-(Cyclopropylmethoxy)ethyl]phenoxy]methyl]oxirane

Database IDs

• CAS Number: 63659-17-6
• PubChem SID: 162259386
• PubChem CID: 11791542

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6018565
• LogD (pH = 7.4): 2.6018565
• Log P: 2.6018565
• Molar Refractivity: 69.53 cm^3
• Polarizability: 27.424263 Å^3
• Polar Surface Area: 30.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C988670

Betaxolol (B328000) impurity.

REFERENCES

• Amlaiky, N., et al.: J. Pharma. Sci., 74, 1117 (1985)