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

• ChemBase ID: 56142
• Molecular Formular: C14H9NO5
• Molecular Mass: 271.22496
• Monoisotopic Mass: 271.04807239
• SMILES: C1(=O)c2c(C(=O)N1Cc1ccco1)ccc(C(=O)O)c2
• Canonical SMILES: O=C1N(Cc2ccco2)C(=O)c2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C14H9NO5/c16-12-10-4-3-8(14(18)19)6-11(10)13(17)15(12)7-9-2-1-5-20-9/h1-6H,7H2,(H,18,19)
• InChIKey: VALJDQQNBSEPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(furan-2-ylmethyl)-1,3-dioxoisoindoline-5-carboxylic acid; 2-(2-Furylmethyl)-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• CAS Number: 356575-75-2
• MDL Number: MFCD02905207
• PubChem SID: 162060905
• PubChem CID: 887709

CALCULATED PROPERTIES

• Acid pKa: 3.5462697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58774793
• LogD (pH = 7.4): -2.0016425
• Log P: 1.3594018
• Molar Refractivity: 68.4712 cm^3
• Polarizability: 24.89544 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.466

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%