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

• ChemBase ID: 14605
• Molecular Formular: C15H13NO2
• Molecular Mass: 239.26922
• Monoisotopic Mass: 239.09462866
• SMILES: N1(c2ccc(cc2)C(=O)O)Cc2c(C1)cccc2
• Canonical SMILES: OC(=O)c1ccc(cc1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C15H13NO2/c17-15(18)11-5-7-14(8-6-11)16-9-12-3-1-2-4-13(12)10-16/h1-8H,9-10H2,(H,17,18)
• InChIKey: YLWWJMYNWJSUNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-isoindol-2-yl)benzoic acid
• IUPAC Traditional name: 4-(1,3-dihydroisoindol-2-yl)benzoic acid
• Synonyms: 4-(isoindolin-2-yl)benzoic acid; 4-(1,3-dihydro-2H-isoindol-2-yl)benzoic acid; 4-(1,3-Dihydro-isoindol-2-yl)-benzoic acid

Database IDs

• CAS Number: 329715-35-7
• MDL Number: MFCD00755022
• PubChem SID: 160977912
• PubChem CID: 672190

CALCULATED PROPERTIES

• Acid pKa: 4.6998434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.351336
• LogD (pH = 7.4): 0.5735314
• Log P: 3.214573
• Molar Refractivity: 70.91 cm^3
• Polarizability: 26.32915 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false