5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-2-ethoxybenzoic acid

• ChemBase ID: 232506
• Molecular Formular: C18H15NO5
• Molecular Mass: 325.3154
• Monoisotopic Mass: 325.09502259
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1cc(C(=O)O)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C18H15NO5/c1-2-24-15-8-7-11(9-14(15)18(22)23)10-19-16(20)12-5-3-4-6-13(12)17(19)21/h3-9H,2,10H2,1H3,(H,22,23)
• InChIKey: AXIBWLCQMPQDMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoic acid
• Synonyms: 5-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-2-ethoxybenzoic acid

Database IDs

• MDL Number: MFCD04614733
• PubChem SID: 164288416
• PubChem CID: 3795474

CALCULATED PROPERTIES

• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.6694038
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6699295
• LogD (pH = 7.4): -0.8192503
• Log P: 2.4982917
• Molar Refractivity: 87.2921 cm^3
• Polarizability: 32.299393 Å^3

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 3.263

Product Information

• Purity: 95%