2-(2,6-dimethoxyphenyl)acetic acid

• ChemBase ID: 237410
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1(CC(=O)O)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CC(=O)O)OC
• InChI: InChI=1S/C10H12O4/c1-13-8-4-3-5-9(14-2)7(8)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: QFBYQIUBLBNTDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethoxyphenyl)acetic acid
• IUPAC Traditional name: (2,6-dimethoxyphenyl)acetic acid
• Synonyms: 2-(2,6-dimethoxyphenyl)acetic acid

Database IDs

• MDL Number: MFCD17011092
• PubChem SID: 164293320
• PubChem CID: 18931572

CALCULATED PROPERTIES

• Acid pKa: 3.8439908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3640689
• LogD (pH = 7.4): -1.9459748
• Log P: 1.2956516
• Molar Refractivity: 50.292 cm^3
• Polarizability: 19.594965 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.422

Product Information

• Purity: 95%