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

• ChemBase ID: 11395
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: N1(C(=O)c2c(C1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C10H9NO3/c12-9(13)6-11-5-7-3-1-2-4-8(7)10(11)14/h1-4H,5-6H2,(H,12,13)
• InChIKey: FPVHLXPCDHFPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39221-42-6
• MDL Number: MFCD00664645
• PubChem SID: 160974702
• PubChem CID: 771115

CALCULATED PROPERTIES

• Acid pKa: 3.4684467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5215449
• LogD (pH = 7.4): -2.8841236
• Log P: 0.5004488
• Molar Refractivity: 49.569 cm^3
• Polarizability: 18.517477 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C; 224 - 226 °C
• Hydrophobicity(logP): 0.716

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%