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

• ChemBase ID: 37606
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(N1C(=O)c2c(C1=O)cccc2)C(=O)O)C
• InChI: InChI=1S/C13H13NO4/c1-7(2)10(13(17)18)14-11(15)8-5-3-4-6-9(8)12(14)16/h3-7,10H,1-2H3,(H,17,18)
• InChIKey: UUIPGCXIZVZSEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid
• Synonyms: 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methylbutanoic acid; (R)-2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-3-methyl-butyric acid; 2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)-3-methylbutanoic acid; N-(1-Carboxy-2-methylpropyl)phthalimide

Database IDs

• CAS Number: 5115-65-1
• MDL Number: MFCD00043587
• PubChem SID: 161000913
• PubChem CID: 138417

CALCULATED PROPERTIES

• Acid pKa: 3.2902884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3407255
• LogD (pH = 7.4): -1.5767977
• Log P: 1.8513418
• Molar Refractivity: 63.7856 cm^3
• Polarizability: 23.926422 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.01

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%