3-[1,3-dioxo-4-(propan-2-yloxy)-2,3-dihydro-1H-isoindol-2-yl]propanoic acid

• ChemBase ID: 117149
• Molecular Formular: C14H15NO5
• Molecular Mass: 277.2726
• Monoisotopic Mass: 277.09502259
• SMILES: N1(C(=O)c2c(C1=O)cccc2OC(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)c2c(C1=O)c(ccc2)OC(C)C
• InChI: InChI=1S/C14H15NO5/c1-8(2)20-10-5-3-4-9-12(10)14(19)15(13(9)18)7-6-11(16)17/h3-5,8H,6-7H2,1-2H3,(H,16,17)
• InChIKey: NWFKSSGSBCUOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1,3-dioxo-4-(propan-2-yloxy)-2,3-dihydro-1H-isoindol-2-yl]propanoic acid
• IUPAC Traditional name: 3-(4-isopropoxy-1,3-dioxoisoindol-2-yl)propanoic acid
• Synonyms: 3-(4-isopropoxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid

Database IDs

• PubChem SID: 162107120
• PubChem CID: 66678266

CALCULATED PROPERTIES

• Acid pKa: 3.3115718
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9240611
• LogD (pH = 7.4): -2.1758173
• Log P: 1.2478069
• Molar Refractivity: 70.6261 cm^3
• Polarizability: 26.481735 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.421

Product Information

• Purity: 95+%