5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanoic acid

• ChemBase ID: 307772
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: C1(=O)N(Cc2c1cccc2)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C13H15NO3/c15-12(16)7-3-4-8-14-9-10-5-1-2-6-11(10)13(14)17/h1-2,5-6H,3-4,7-9H2,(H,15,16)
• InChIKey: HXQRGRXVOJSQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanoic acid
• IUPAC Traditional name: 5-(1-oxo-3H-isoindol-2-yl)pentanoic acid
• Synonyms: 5-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanoic acid

Database IDs

• CAS Number: 881986-39-6
• MDL Number: MFCD07528336

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.022487361
• LogD (pH = 7.4): -1.6505672
• Log P: 1.4706914
• Molar Refractivity: 63.6244 cm^3
• Polarizability: 24.009954 Å^3
• Polar Surface Area: 57.61 Å^2