3-[3-hydroxy-4-(2H3)methoxyphenyl]propanoic acid

• ChemBase ID: 170762
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1c(c(cc(c1)CCC(=O)O)O)OC
• Canonical SMILES: COc1ccc(cc1O)CCC(=O)O
• InChI: InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)
• InChIKey: ZVIJTQFTLXXGJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-hydroxy-4-(^2H₃)methoxyphenyl]propanoic acid
• IUPAC Traditional name: 3-[3-hydroxy-4-(^2H₃)methoxyphenyl]propanoic acid
• Synonyms: β-(3-Hydroxy-4-methoxyphenyl)propionic-d3 Acid; Hydroisoferulic-d3 Acid; 3-Hydroxy-4-methoxy-benzenepropanoic-d3 Acid; Dihydroisoferulic-d3 acid; 3-(3-Hydroxy-4-methoxyphenyl)propionic-d3 Acid (Dihydroisoferulic Acid)

Database IDs

• PubChem SID: 164226672
• PubChem CID: 71749125

CALCULATED PROPERTIES

• Acid pKa: 3.9523978
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.039075572
• LogD (pH = 7.4): -1.5927511
• Log P: 1.5943261
• Molar Refractivity: 50.4107 cm^3
• Polarizability: 19.529701 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: White Crystalline Needles

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H946367

A useful synthetic intermediate in the preparation of pharmaceuticals.