2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid

• ChemBase ID: 110897
• Molecular Formular: C11H12O6
• Molecular Mass: 240.20938
• Monoisotopic Mass: 240.0633881
• SMILES: Cc1ccc(OCC(=O)O)c(OCC(=O)O)c1
• Canonical SMILES: OC(=O)COc1cc(C)ccc1OCC(=O)O
• InChI: InChI=1S/C11H12O6/c1-7-2-3-8(16-5-10(12)13)9(4-7)17-6-11(14)15/h2-4H,5-6H2,1H3,(H,12,13)(H,14,15)
• InChIKey: XNWHXCLJBFNQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid
• IUPAC Traditional name: 2-(carboxymethoxy)-4-methylphenoxyacetic acid
• Synonyms: 4-METHYLCATECHOL-O,O-DIACETIC ACID

Database IDs

• CAS Number: 5458-76-4
• PubChem SID: 162097054
• PubChem CID: 229764

CALCULATED PROPERTIES

• Acid pKa: 3.0374765
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0653594
• LogD (pH = 7.4): -5.664261
• Log P: 1.1272913
• Molar Refractivity: 56.1948 cm^3
• Polarizability: 22.000032 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216885

MP Biomedicals Rare Chemical collection