2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid

• ChemBase ID: 42352
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1Cc2c(C1=O)cccc2)C
• InChI: InChI=1S/C11H11NO3/c1-7(11(14)15)12-6-8-4-2-3-5-9(8)10(12)13/h2-5,7H,6H2,1H3,(H,14,15)
• InChIKey: XBPWPQBDGZFHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
• IUPAC Traditional name: 2-(1-oxo-3H-isoindol-2-yl)propanoic acid
• Synonyms: 2-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)-propanoic acid; 2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid

Database IDs

• CAS Number: 67266-14-2
• MDL Number: MFCD00664643
• PubChem SID: 162047115
• PubChem CID: 2764373

CALCULATED PROPERTIES

• Acid pKa: 3.5373082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88657326
• LogD (pH = 7.4): -2.2946937
• Log P: 1.0692132
• Molar Refractivity: 54.0629 cm^3
• Polarizability: 20.345837 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204 °C; 202-204°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%