2-(2,5-dimethylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 231280
• Molecular Formular: C17H13NO4
• Molecular Mass: 295.28942
• Monoisotopic Mass: 295.0844579
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)N1C(=O)c2c(C1=O)ccc(c2)C(=O)O)C
• InChI: InChI=1S/C17H13NO4/c1-9-3-4-10(2)14(7-9)18-15(19)12-6-5-11(17(21)22)8-13(12)16(18)20/h3-8H,1-2H3,(H,21,22)
• InChIKey: SIWXMKDPCUAHIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(2,5-Dimethyl-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid; 2-(2,5-dimethylphenyl)-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• CAS Number: 306320-92-3
• MDL Number: MFCD00401822
• PubChem SID: 164287190
• PubChem CID: 734427

CALCULATED PROPERTIES

• Acid pKa: 3.4904718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.258646
• LogD (pH = 7.4): -0.11872712
• Log P: 3.2594833
• Molar Refractivity: 81.3277 cm^3
• Polarizability: 29.968132 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.999

Product Information

• Purity: 95%