ethyl 2-hydroxy-2-[4-hydroxy-3-(2H3)methoxyphenyl]acetate

• ChemBase ID: 179458
• Molecular Formular: C11H14O5
• Molecular Mass: 226.22586
• Monoisotopic Mass: 226.08412355
• SMILES: c1c(c(cc(c1)C(O)C(=O)OCC)OC)O
• Canonical SMILES: CCOC(=O)C(c1ccc(c(c1)OC)O)O
• InChI: InChI=1S/C11H14O5/c1-3-16-11(14)10(13)7-4-5-8(12)9(6-7)15-2/h4-6,10,12-13H,3H2,1-2H3
• InChIKey: JANQOURSKMXOPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-2-[4-hydroxy-3-(^2H₃)methoxyphenyl]acetate
• IUPAC Traditional name: ethyl 2-hydroxy-2-[4-hydroxy-3-(^2H₃)methoxyphenyl]acetate
• Synonyms: 4-Hydroxy-3-methoxy-mandelic Acid-d3 Ethyl Ester; α,4-Dihydroxy-3-methoxy-benzeneacetic Acid-d3 Ethyl Ester; Vanillylmandelic Acid-d3 Ethyl Ester

Database IDs

• PubChem SID: 164235368
• PubChem CID: 71752926

CALCULATED PROPERTIES

• Acid pKa: 9.897292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9372838
• LogD (pH = 7.4): 0.9359303
• Log P: 0.93730104
• Molar Refractivity: 56.6656 cm^3
• Polarizability: 22.261438 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - V097617

Labelled Homovanillic Acid intermediate.