5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]furan-2-carbaldehyde

• ChemBase ID: 91920
• Molecular Formular: C14H9NO4
• Molecular Mass: 255.22556
• Monoisotopic Mass: 255.05315777
• SMILES: o1c(ccc1CN1C(=O)c2c(cccc2)C1=O)C=O
• Canonical SMILES: O=Cc1ccc(o1)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H9NO4/c16-8-10-6-5-9(19-10)7-15-13(17)11-3-1-2-4-12(11)14(15)18/h1-6,8H,7H2
• InChIKey: ZRBXPAHJXKKXME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]furan-2-carbaldehyde
• IUPAC Traditional name: 5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-carbaldehyde
• Synonyms: 5-[(1,3-Dioxoisoindolin-2-yl)methyl]furan-2-carboxaldehyde; 5-[(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-2-formylfuran; N-[(5-Formylfur-2-yl)methyl]phthalimide; 5-[(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-2-furaldehdye; 5-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-2-furaldehyde

Database IDs

• CAS Number: 116750-06-2
• MDL Number: MFCD02180376
• PubChem SID: 162078618
• PubChem CID: 273878

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3343223
• LogD (pH = 7.4): 1.3343223
• Log P: 1.3343223
• Molar Refractivity: 67.6765 cm^3
• Polarizability: 24.401863 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-128°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%