ethyl (2S)-2-ethoxy-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 800973
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: C(=O)([C@H](Cc1ccc(cc1)O)OCC)OCC
• Canonical SMILES: CCO[C@H](C(=O)OCC)Cc1ccc(cc1)O
• InChI: InChI=1S/C13H18O4/c1-3-16-12(13(15)17-4-2)9-10-5-7-11(14)8-6-10/h5-8,12,14H,3-4,9H2,1-2H3/t12-/m0/s1
• InChIKey: NEJJCKFYYBEQRQ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 222555-06-8

CALCULATED PROPERTIES

• Acid pKa: 9.503081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3835251
• LogD (pH = 7.4): 2.380176
• Log P: 2.383568
• Molar Refractivity: 64.4572 cm^3
• Polarizability: 25.28913 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%