methyl 2-bromo-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}propanoate

• ChemBase ID: 797493
• Molecular Formular: C19H22BrNO3
• Molecular Mass: 392.28688
• Monoisotopic Mass: 391.07830557
• SMILES: C(=O)(C(Cc1ccc(cc1)OCCc1ncc(cc1)CC)Br)OC
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)OCCc1ccc(cn1)CC)Br
• InChI: InChI=1S/C19H22BrNO3/c1-3-14-4-7-16(21-13-14)10-11-24-17-8-5-15(6-9-17)12-18(20)19(22)23-2/h4-9,13,18H,3,10-12H2,1-2H3
• InChIKey: CJQRUDWOZDEKKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}propanoate
• IUPAC Traditional name: methyl 2-bromo-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}propanoate
• Synonyms: 2-Bromo-3-[4-(2-(5-ethyl-2-pyridyl)ethoxy)phenyl]propionic acid methyl ester

Database IDs

• CAS Number: 105355-25-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1390333
• LogD (pH = 7.4): 4.4888325
• Log P: 4.4960823
• Molar Refractivity: 97.0007 cm^3
• Polarizability: 37.69516 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%