methyl 3-(3-hydroxy-4-methoxyphenyl)propanoate

• ChemBase ID: 173808
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: c1c(c(cc(c1)CCC(=O)OC)O)OC
• Canonical SMILES: COC(=O)CCc1ccc(c(c1)O)OC
• InChI: InChI=1S/C11H14O4/c1-14-10-5-3-8(7-9(10)12)4-6-11(13)15-2/h3,5,7,12H,4,6H2,1-2H3
• InChIKey: DMHDKUFZHGVDCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
• IUPAC Traditional name: methyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
• Synonyms: 3-Hydroxy-4-methoxybenzenepropanoic Acid Methyl Ester; 3-Hydroxy-4-methoxydihydrocinnamic Acid Methyl Ester; Methyl 3-(3-Hydroxy-4-methoxyphenyl)propanoate

Database IDs

• CAS Number: 129150-61-4
• PubChem SID: 164229718
• PubChem CID: 2752053

CALCULATED PROPERTIES

• Acid pKa: 9.903137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7402031
• LogD (pH = 7.4): 1.7388679
• Log P: 1.7402202
• Molar Refractivity: 55.1798 cm^3
• Polarizability: 21.604506 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 92-95°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M312820

A useful synthetic intermediate in the preparation of pharmaceuticals.