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

• ChemBase ID: 240534
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C(C(=O)O)C(CC)C
• Canonical SMILES: CCC(C(N1C(=O)c2c(C1=O)cccc2)C(=O)O)C
• InChI: InChI=1S/C14H15NO4/c1-3-8(2)11(14(18)19)15-12(16)9-6-4-5-7-10(9)13(15)17/h4-8,11H,3H2,1-2H3,(H,18,19)
• InChIKey: RUUWUOYPIXTMLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-methylpentanoic acid
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
• Synonyms: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methylpentanoic acid

Database IDs

• CAS Number: 19506-84-4
• MDL Number: MFCD00430549
• PubChem SID: 164296444
• PubChem CID: 594907

CALCULATED PROPERTIES

• Acid pKa: 3.3843906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1934177
• LogD (pH = 7.4): -1.1108979
• Log P: 2.2959106
• Molar Refractivity: 68.3866 cm^3
• Polarizability: 25.753483 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.867

Product Information

• Purity: 95%