3-oxo-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-4-carboxylic acid

• ChemBase ID: 15238
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: c12c(CN(C2=O)Cc2ccncc2)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1C(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C15H12N2O3/c18-14-13-11(2-1-3-12(13)15(19)20)9-17(14)8-10-4-6-16-7-5-10/h1-7H,8-9H2,(H,19,20)
• InChIKey: SFOCWDRPXPSPLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-4-carboxylic acid
• IUPAC Traditional name: 3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylic acid
• Synonyms: 3-Oxo-2-pyridin-4-ylmethyl-2,3-dihydro-1H-isoindole-4-carboxylic acid; 3-oxo-2-(pyridin-4-ylmethyl)isoindoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD06011741
• PubChem SID: 160978545
• PubChem CID: 653954

CALCULATED PROPERTIES

• Acid pKa: 3.596593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41258013
• LogD (pH = 7.4): -1.9618143
• Log P: 0.15221177
• Molar Refractivity: 73.1963 cm^3
• Polarizability: 27.152748 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false