1-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid

• ChemBase ID: 293029
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: O=C1NCc2c(cccc12)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1CNC2=O
• InChI: InChI=1S/C9H7NO3/c11-8-5-2-1-3-6(9(12)13)7(5)4-10-8/h1-3H,4H2,(H,10,11)(H,12,13)
• InChIKey: QDZWVSYHCSDGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid
• IUPAC Traditional name: 1-oxo-2,3-dihydroisoindole-4-carboxylic acid
• Synonyms: 1-Oxoisoindoline-4-carboxylic acid

Database IDs

• CAS Number: 1261740-37-7
• PubChem SID: 180678560
• PubChem CID: 53407238

CALCULATED PROPERTIES

• Acid pKa: 3.6089218
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.430387
• LogD (pH = 7.4): -2.883536
• Log P: 0.45637238
• Molar Refractivity: 45.8439 cm^3
• Polarizability: 16.665054 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%