2-(2-hydroxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 56154
• Molecular Formular: C15H9NO5
• Molecular Mass: 283.23566
• Monoisotopic Mass: 283.04807239
• SMILES: c1ccc(c(c1)O)N1C(=O)c2c(C1=O)ccc(c2)C(=O)O
• Canonical SMILES: O=C1c2cc(ccc2C(=O)N1c1ccccc1O)C(=O)O
• InChI: InChI=1S/C15H9NO5/c17-12-4-2-1-3-11(12)16-13(18)9-6-5-8(15(20)21)7-10(9)14(16)19/h1-7,17H,(H,20,21)
• InChIKey: LOCUVUONCCLSGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(2-Hydroxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• CAS Number: 312746-96-6
• MDL Number: MFCD00411806
• PubChem SID: 162060917
• PubChem CID: 746439

CALCULATED PROPERTIES

• Acid pKa: 3.4899015
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.07307265
• LogD (pH = 7.4): -1.506679
• Log P: 1.9290751
• Molar Refractivity: 73.2262 cm^3
• Polarizability: 27.099073 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false