6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexanoic acid

• ChemBase ID: 60503
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H15NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h3-4,6-7H,1-2,5,8-9H2,(H,16,17)
• InChIKey: QJDSLDWVMCWWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexanoic acid
• IUPAC Traditional name: 6-(1,3-dioxoisoindol-2-yl)hexanoic acid
• Synonyms: 6-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-hexanoic acid; 6-(Phthalimid-1-yl)hexanoic acid; 6-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)hexanoic acid; N-(5-Carboxypentyl)phthalimide

Database IDs

• CAS Number: 4443-26-9
• MDL Number: MFCD00233499
• PubChem SID: 162026244
• PubChem CID: 78185

CALCULATED PROPERTIES

• Acid pKa: 3.6811097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.007161641
• LogD (pH = 7.4): -1.5030917
• Log P: 1.8098937
• Molar Refractivity: 68.9525 cm^3
• Polarizability: 25.753727 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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