2-(5-methoxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetic acid

• ChemBase ID: 10809
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: C1(=O)NC(c2c1cc(cc2)OC)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1)C(=O)NC2CC(=O)O
• InChI: InChI=1S/C11H11NO4/c1-16-6-2-3-7-8(4-6)11(15)12-9(7)5-10(13)14/h2-4,9H,5H2,1H3,(H,12,15)(H,13,14)
• InChIKey: CCJHHWGVWMRCLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetic acid
• IUPAC Traditional name: (5-methoxy-3-oxo-1,2-dihydroisoindol-1-yl)acetic acid
• Synonyms: (5-Methoxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD00512063
• PubChem SID: 160974116
• PubChem CID: 3793882

CALCULATED PROPERTIES

• Acid pKa: 3.6743495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4077086
• LogD (pH = 7.4): -2.8997467
• Log P: 0.41588134
• Molar Refractivity: 55.5051 cm^3
• Polarizability: 21.069586 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false