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

• ChemBase ID: 238332
• Molecular Formular: C17H13NO5
• Molecular Mass: 311.28882
• Monoisotopic Mass: 311.07937252
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1cc(c(c(c1)C)O)C(=O)O
• Canonical SMILES: O=C1N(Cc2cc(C)c(c(c2)C(=O)O)O)C(=O)c2c1cccc2
• InChI: InChI=1S/C17H13NO5/c1-9-6-10(7-13(14(9)19)17(22)23)8-18-15(20)11-4-2-3-5-12(11)16(18)21/h2-7,19H,8H2,1H3,(H,22,23)
• InChIKey: VDIFITHYYFBFKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06353535
• PubChem SID: 164294242
• PubChem CID: 2473177

CALCULATED PROPERTIES

• Acid pKa: 2.7445748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.47036016
• LogD (pH = 7.4): -0.33912826
• Log P: 3.1590111
• Molar Refractivity: 83.1024 cm^3
• Polarizability: 30.328112 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.776

Product Information

• Purity: 95%