methyl 3-(2-hydroxy-5-methoxyphenyl)-3-oxopropanoate

• ChemBase ID: 173809
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: c1c(cc(c(c1)O)C(=O)CC(=O)OC)OC
• Canonical SMILES: COC(=O)CC(=O)c1cc(OC)ccc1O
• InChI: InChI=1S/C11H12O5/c1-15-7-3-4-9(12)8(5-7)10(13)6-11(14)16-2/h3-5,12H,6H2,1-2H3
• InChIKey: VCCBPXZEMNEBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-hydroxy-5-methoxyphenyl)-3-oxopropanoate
• IUPAC Traditional name: methyl 3-(2-hydroxy-5-methoxyphenyl)-3-oxopropanoate
• Synonyms: Methyl 3-(2-Hydroxy-5-methoxyphenyl)-3-oxopropanoate; 2-Hydroxy-5-methoxy-β-oxo-benzenepropanoic Acid Methyl Ester

Database IDs

• CAS Number: 132017-99-3
• PubChem SID: 164229719
• PubChem CID: 3684055

CALCULATED PROPERTIES

• Acid pKa: 10.125918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.757769
• LogD (pH = 7.4): 1.7569662
• Log P: 1.7577792
• Molar Refractivity: 56.0181 cm^3
• Polarizability: 21.70858 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 48-49°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M312825

A useful synthetic intermediate in the preparation of flavinoids.