2-(2,3-dimethoxyphenyl)acetic acid

• ChemBase ID: 8423
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1ccc(c(c1OC)OC)CC(=O)O
• Canonical SMILES: COc1c(cccc1OC)CC(=O)O
• InChI: InChI=1S/C10H12O4/c1-13-8-5-3-4-7(6-9(11)12)10(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: UZULEJNWMHZSGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethoxyphenyl)acetic acid
• IUPAC Traditional name: (2,3-dimethoxyphenyl)acetic acid
• Synonyms: 2,3-Dimethoxyphenylacetic acid; 2,3-Dimethoxybenzeneacetic Acid; 2,3-Dimethoxyphenylacetic Acid; 2-(2,3-Dimethoxyphenyl)acetic Acid; NSC 12232; o-Homoveratric Acid

Database IDs

• CAS Number: 90-53-9
• MDL Number: MFCD00060351
• PubChem SID: 160971730
• PubChem CID: 135964

CALCULATED PROPERTIES

• Acid pKa: 3.8627212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34599397
• LogD (pH = 7.4): -1.9368001
• Log P: 1.2956516
• Molar Refractivity: 50.292 cm^3
• Polarizability: 19.596237 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - H669525

o-Homoveratric Acid is a metabolite of hydroxylated phenylalkylamines.

REFERENCES

• Goodwin, B.L. et al.: Xenobiotica, 24, 129 (1994)