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

• ChemBase ID: 16588
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C11H11NO3/c13-10(14)5-6-12-7-8-3-1-2-4-9(8)11(12)15/h1-4H,5-7H2,(H,13,14)
• InChIKey: QMNYVASLMSOSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83747-30-2
• MDL Number: MFCD03131298
• PubChem SID: 160979895
• PubChem CID: 648461

CALCULATED PROPERTIES

• Acid pKa: 3.9954562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7763883
• LogD (pH = 7.4): -2.424212
• Log P: 0.73746157
• Molar Refractivity: 54.2684 cm^3
• Polarizability: 20.345951 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%
• Classification: Derivatives & analogs of Natural Compounds