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

• ChemBase ID: 14604
• Molecular Formular: C15H13NO2
• Molecular Mass: 239.26922
• Monoisotopic Mass: 239.09462866
• SMILES: N1(c2cc(ccc2)C(=O)O)Cc2c(C1)cccc2
• Canonical SMILES: OC(=O)c1cccc(c1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C15H13NO2/c17-15(18)11-6-3-7-14(8-11)16-9-12-4-1-2-5-13(12)10-16/h1-8H,9-10H2,(H,17,18)
• InChIKey: OPNQQNYLEULRRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 130373-81-8
• MDL Number: MFCD00755025
• PubChem SID: 160977911
• PubChem CID: 937745

CALCULATED PROPERTIES

• Acid pKa: 4.753399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3969998
• LogD (pH = 7.4): 0.62036
• Log P: 3.214573
• Molar Refractivity: 70.91 cm^3
• Polarizability: 26.329866 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