3-methyl-2-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid

• ChemBase ID: 250669
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(N1C(=O)c2c(C1=O)ccc(c2)C)C(=O)O)C
• InChI: InChI=1S/C14H15NO4/c1-7(2)11(14(18)19)15-12(16)9-5-4-8(3)6-10(9)13(15)17/h4-7,11H,1-3H3,(H,18,19)
• InChIKey: CSRWABWFOSOKEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid
• Synonyms: 3-Methyl-2-(5-methyl-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-butyric acid

Database IDs

• MDL Number: MFCD08271772
• PubChem SID: 164306579
• PubChem CID: 16226795

CALCULATED PROPERTIES

• Acid pKa: 3.412062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28872812
• LogD (pH = 7.4): -1.0350718
• Log P: 2.3647633
• Molar Refractivity: 68.8268 cm^3
• Polarizability: 25.680252 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%