2-(4-chlorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 113417
• Molecular Formular: C15H8ClNO4
• Molecular Mass: 301.68132
• Monoisotopic Mass: 301.01418542
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O
• InChI: InChI=1S/C15H8ClNO4/c16-9-2-4-10(5-3-9)17-13(18)11-6-1-8(15(20)21)7-12(11)14(17)19/h1-7H,(H,20,21)
• InChIKey: VNHFPPONXAFBPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(4-Chloro-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

Database IDs

• MDL Number: MFCD01002177
• PubChem SID: 162097987
• PubChem CID: 728369

CALCULATED PROPERTIES

• Acid pKa: 3.4905324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8359081
• LogD (pH = 7.4): -0.54150677
• Log P: 2.8366852
• Molar Refractivity: 76.0501 cm^3
• Polarizability: 28.371687 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.031
• Hydrophobicity(logP): 3.338

Product Information

• Purity: 95%; 95+%