2-(3,4-dimethoxyphenyl)propanoic acid

• ChemBase ID: 235173
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: c1(cc(c(cc1)OC)OC)C(C(=O)O)C
• Canonical SMILES: COc1cc(ccc1OC)C(C(=O)O)C
• InChI: InChI=1S/C11H14O4/c1-7(11(12)13)8-4-5-9(14-2)10(6-8)15-3/h4-7H,1-3H3,(H,12,13)
• InChIKey: KWOMNGWHOBWKBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)propanoic acid
• Synonyms: 2-(3,4-dimethoxyphenyl)propanoic acid

Database IDs

• MDL Number: MFCD11036876
• PubChem SID: 164291083
• PubChem CID: 14966266

CALCULATED PROPERTIES

• Acid pKa: 3.922127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25426286
• LogD (pH = 7.4): -1.3633811
• Log P: 1.8386378
• Molar Refractivity: 54.8665 cm^3
• Polarizability: 21.426657 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.381

Product Information

• Purity: 95%