4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-methylbenzoic acid

• ChemBase ID: 235495
• Molecular Formular: C16H11NO4
• Molecular Mass: 281.26284
• Monoisotopic Mass: 281.06880784
• SMILES: N1(C(=O)c2c(C1=O)cccc2)c1cc(c(C(=O)O)cc1)C
• Canonical SMILES: OC(=O)c1ccc(cc1C)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C16H11NO4/c1-9-8-10(6-7-11(9)16(20)21)17-14(18)12-4-2-3-5-13(12)15(17)19/h2-8H,1H3,(H,20,21)
• InChIKey: DMYCIRBSCFYQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-methylbenzoic acid
• IUPAC Traditional name: 4-(1,3-dioxoisoindol-2-yl)-2-methylbenzoic acid
• Synonyms: 4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD22196402
• PubChem SID: 164291405
• PubChem CID: 61825806

CALCULATED PROPERTIES

• Acid pKa: 3.897862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1383048
• LogD (pH = 7.4): -0.46863317
• Log P: 2.7460618
• Molar Refractivity: 76.2865 cm^3
• Polarizability: 28.20871 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 2.655

Product Information

• Purity: 95%