2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid

• ChemBase ID: 35141
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C(C(=O)O)CC
• Canonical SMILES: CCC(N1C(=O)c2c(C1=O)cccc2)C(=O)O
• InChI: InChI=1S/C12H11NO4/c1-2-9(12(16)17)13-10(14)7-5-3-4-6-8(7)11(13)15/h3-6,9H,2H2,1H3,(H,16,17)
• InChIKey: URWCIQUEFSJOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)butanoic acid
• Synonyms: N-Phthaloyl-DL-α-aminobutyric Acid; 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-butanoic acid

Database IDs

• CAS Number: 5570-99-0; 35340-62-6
• MDL Number: MFCD00057162
• PubChem SID: 160998448
• PubChem CID: 344256

CALCULATED PROPERTIES

• Acid pKa: 3.1888812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8013616
• LogD (pH = 7.4): -1.9610091
• Log P: 1.486369
• Molar Refractivity: 59.314 cm^3
• Polarizability: 22.101984 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false