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

• ChemBase ID: 35137
• Molecular Formular: C14H8N2O4
• Molecular Mass: 268.22432
• Monoisotopic Mass: 268.04840675
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1ncccc1
• Canonical SMILES: O=C1N(c2ccccn2)C(=O)c2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C14H8N2O4/c17-12-9-5-4-8(14(19)20)7-10(9)13(18)16(12)11-3-1-2-6-15-11/h1-7H,(H,19,20)
• InChIKey: LNWAYWWOYHEHJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxo-2-(pyridin-2-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 1,3-dioxo-2-(pyridin-2-yl)isoindole-5-carboxylic acid
• Synonyms: 1,3-Dioxo-2-pyridin-2-ylisoindoline-5-carboxylic acid

Database IDs

• CAS Number: 186384-46-3
• MDL Number: MFCD00427537
• PubChem SID: 160998444
• PubChem CID: 747682

CALCULATED PROPERTIES

• Acid pKa: 3.4888
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39633116
• LogD (pH = 7.4): -1.7702748
• Log P: 1.6094255
• Molar Refractivity: 69.4019 cm^3
• Polarizability: 25.5963 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false