ethyl (2S)-2-hydroxy-3-(4-methoxyphenyl)propanoate

• ChemBase ID: 810248
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: C(=O)([C@H](Cc1ccc(cc1)OC)O)OCC
• Canonical SMILES: CCOC(=O)[C@H](Cc1ccc(cc1)OC)O
• InChI: InChI=1S/C12H16O4/c1-3-16-12(14)11(13)8-9-4-6-10(15-2)7-5-9/h4-7,11,13H,3,8H2,1-2H3/t11-/m0/s1
• InChIKey: DRMAXCVIVGDCGQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-hydroxy-3-(4-methoxyphenyl)propanoate
• IUPAC Traditional name: ethyl (2S)-2-hydroxy-3-(4-methoxyphenyl)propanoate
• Synonyms: (S)-2-HYDROXY-3-(4-METHOXY-PHENYL)-PROPIONIC ACID ETHYL ESTER

Database IDs

• CAS Number: 38618-53-0

CALCULATED PROPERTIES

• Acid pKa: 12.632194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5295275
• LogD (pH = 7.4): 1.529525
• Log P: 1.5295275
• Molar Refractivity: 59.4397 cm^3
• Polarizability: 23.452303 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%