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

• ChemBase ID: 12587
• Molecular Formular: C14H13NO5
• Molecular Mass: 275.25672
• Monoisotopic Mass: 275.07937252
• SMILES: c12c(ccc(c1)C(=O)O)C(=O)N(C2=O)CC1OCCC1
• Canonical SMILES: O=C1N(CC2CCCO2)C(=O)c2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C14H13NO5/c16-12-10-4-3-8(14(18)19)6-11(10)13(17)15(12)7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2,(H,18,19)
• InChIKey: KOVZEKMVDOCSHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylic acid
• Synonyms: 1,3-dioxo-2-((tetrahydrofuran-2-yl)methyl)isoindoline-5-carboxylic acid; 1,3-Dioxo-2-(tetrahydro-furan-2-ylmethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid; 1,3-dioxo-2-(tetrahydrofuran-2-ylmethyl)isoindoline-5-carboxylic acid

Database IDs

• CAS Number: 312498-19-4
• MDL Number: MFCD01159106
• PubChem SID: 160975894
• PubChem CID: 2865221

CALCULATED PROPERTIES

• Acid pKa: 3.547427
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9527639
• LogD (pH = 7.4): -2.367401
• Log P: 0.99327105
• Molar Refractivity: 69.7224 cm^3
• Polarizability: 25.76234 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.764

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%