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

• ChemBase ID: 232308
• Molecular Formular: C17H13NO5
• Molecular Mass: 311.28882
• Monoisotopic Mass: 311.07937252
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1cc(C(=O)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H13NO5/c1-23-14-7-6-10(8-13(14)17(21)22)9-18-15(19)11-4-2-3-5-12(11)16(18)20/h2-8H,9H2,1H3,(H,21,22)
• InChIKey: WNUCWHKTZGWVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04610169
• PubChem SID: 164288218
• PubChem CID: 2451164

CALCULATED PROPERTIES

• Acid pKa: 3.6758125
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3193116
• LogD (pH = 7.4): -1.1735729
• Log P: 2.1414838
• Molar Refractivity: 82.5435 cm^3
• Polarizability: 30.469204 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.734

Product Information

• Purity: 95%