2-(carboxymethyl)-4,5-dimethoxybenzoic acid

• ChemBase ID: 72024
• Molecular Formular: C11H12O6
• Molecular Mass: 240.20938
• Monoisotopic Mass: 240.0633881
• SMILES: c1(c(cc(c(c1)OC)OC)CC(=O)O)C(=O)O
• Canonical SMILES: COc1cc(CC(=O)O)c(cc1OC)C(=O)O
• InChI: InChI=1S/C11H12O6/c1-16-8-3-6(4-10(12)13)7(11(14)15)5-9(8)17-2/h3,5H,4H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: NOUUHGZLGUYQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carboxymethyl)-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-(carboxymethyl)-4,5-dimethoxybenzoic acid
• Synonyms: 2-(Carboxymethyl)-4,5-dimethoxybenzoic acid

Database IDs

• CAS Number: 3809-00-5
• PubChem SID: 162037259
• PubChem CID: 3307922

CALCULATED PROPERTIES

• Acid pKa: 3.2304213
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7174656
• LogD (pH = 7.4): -5.621957
• Log P: 0.9532345
• Molar Refractivity: 57.5482 cm^3
• Polarizability: 22.041565 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT