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

• ChemBase ID: 10958
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C10H9NO3/c12-9(13)5-8-6-3-1-2-4-7(6)10(14)11-8/h1-4,8H,5H2,(H,11,14)(H,12,13)
• InChIKey: ARVSJYVMPQBCTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3849-22-7
• MDL Number: MFCD00456083
• PubChem SID: 160974265
• PubChem CID: 281699

CALCULATED PROPERTIES

• Acid pKa: 3.868739
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0622915
• LogD (pH = 7.4): -2.6559107
• Log P: 0.5735526
• Molar Refractivity: 49.0419 cm^3
• Polarizability: 18.517302 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false