(2S)-2-ethoxy-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 800971
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)([C@H](Cc1ccc(cc1)O)OCC)O
• Canonical SMILES: CCO[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C11H14O4/c1-2-15-10(11(13)14)7-8-3-5-9(12)6-4-8/h3-6,10,12H,2,7H2,1H3,(H,13,14)/t10-/m0/s1
• InChIKey: FMJUDUJLTNVWCH-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-ethoxy-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-ethoxy-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: (S)-2-Ethoxy-3-(4-hydroxy-phenyl)-propionic acid

Database IDs

• CAS Number: 325793-65-5

CALCULATED PROPERTIES

• Acid pKa: 3.7892535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16824825
• LogD (pH = 7.4): -1.3898047
• Log P: 1.8808659
• Molar Refractivity: 54.9395 cm^3
• Polarizability: 21.373425 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%