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

• ChemBase ID: 231285
• Molecular Formular: C16H11NO4
• Molecular Mass: 281.26284
• Monoisotopic Mass: 281.06880784
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1c(C)cccc1
• Canonical SMILES: O=C1c2cc(ccc2C(=O)N1c1ccccc1C)C(=O)O
• InChI: InChI=1S/C16H11NO4/c1-9-4-2-3-5-13(9)17-14(18)11-7-6-10(16(20)21)8-12(11)15(17)19/h2-8H,1H3,(H,20,21)
• InChIKey: XVDRNJOUTFCUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 1,3-Dioxo-2-o-tolyl-2,3-dihydro-1H-isoindole-5-carboxylic acid

Database IDs

• MDL Number: MFCD00187749
• PubChem SID: 164287195
• PubChem CID: 728409

CALCULATED PROPERTIES

• Acid pKa: 3.4904745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7452271
• LogD (pH = 7.4): -0.6321477
• Log P: 2.7460618
• Molar Refractivity: 76.2865 cm^3
• Polarizability: 28.209164 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 2.5

Product Information

• Purity: 95%