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

• ChemBase ID: 12676
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: c1ccc2c(c1)CN(C2)c1cc(c(cc1)C(=O)O)O
• Canonical SMILES: OC(=O)c1ccc(cc1O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C15H13NO3/c17-14-7-12(5-6-13(14)15(18)19)16-8-10-3-1-2-4-11(10)9-16/h1-7,17H,8-9H2,(H,18,19)
• InChIKey: DFOUMKWDEKEKKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00755023
• PubChem SID: 160975983
• PubChem CID: 774836

CALCULATED PROPERTIES

• Acid pKa: 3.4328272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5047948
• LogD (pH = 7.4): 0.16661118
• Log P: 3.5610077
• Molar Refractivity: 72.8909 cm^3
• Polarizability: 26.940075 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false