3-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)-4-methylbenzoic acid

• ChemBase ID: 260984
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: N1(C(=O)C2C(C1=O)CC=CC2)c1cc(C(=O)O)ccc1C
• Canonical SMILES: OC(=O)c1ccc(c(c1)N1C(=O)C2C(C1=O)CC=CC2)C
• InChI: InChI=1S/C16H15NO4/c1-9-6-7-10(16(20)21)8-13(9)17-14(18)11-4-2-3-5-12(11)15(17)19/h2-3,6-8,11-12H,4-5H2,1H3,(H,20,21)
• InChIKey: IBPZYQWIASFOQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)-4-methylbenzoic acid
• IUPAC Traditional name: 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylbenzoic acid
• Synonyms: 3-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD01576786
• PubChem SID: 164316894
• PubChem CID: 16786120

CALCULATED PROPERTIES

• Acid pKa: 4.1051545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.79980236
• LogD (pH = 7.4): -0.887064
• Log P: 2.2086296
• Molar Refractivity: 76.9185 cm^3
• Polarizability: 28.753075 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 1.073

Product Information

• Purity: 95%