3-oxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 288465
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: OC(=O)c1cc2c(CNC2=O)cc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(=O)NC2
• InChI: InChI=1S/C9H7NO3/c11-8-7-3-5(9(12)13)1-2-6(7)4-10-8/h1-3H,4H2,(H,10,11)(H,12,13)
• InChIKey: VJAXCBJUBWJIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 3-oxo-1,2-dihydroisoindole-5-carboxylic acid
• Synonyms: 3-Oxoisoindoline-5-carboxylic acid

Database IDs

• CAS Number: 23386-41-6
• MDL Number: MFCD09701284
• PubChem SID: 180673996
• PubChem CID: 21955476

CALCULATED PROPERTIES

• Acid pKa: 3.873584
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1747978
• LogD (pH = 7.4): -2.7706683
• Log P: 0.45637238
• Molar Refractivity: 45.8439 cm^3
• Polarizability: 16.664701 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%