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

• ChemBase ID: 232419
• Molecular Formular: C16H11NO4
• Molecular Mass: 281.26284
• Monoisotopic Mass: 281.06880784
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C16H11NO4/c18-14-12-6-1-2-7-13(12)15(19)17(14)9-10-4-3-5-11(8-10)16(20)21/h1-8H,9H2,(H,20,21)
• InChIKey: ZUWJKVVWOLYFRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid
• Synonyms: 3-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-benzoic acid

Database IDs

• CAS Number: 106352-01-6
• MDL Number: MFCD00418210
• PubChem SID: 164288329
• PubChem CID: 554985

CALCULATED PROPERTIES

• Acid pKa: 4.0299525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81840855
• LogD (pH = 7.4): -0.8424833
• Log P: 2.2991552
• Molar Refractivity: 76.0803 cm^3
• Polarizability: 27.922075 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 212°C
• Hydrophobicity(logP): 3.025

Product Information

• Purity: 95%